Efficient One-Pot Synthesis of Thiazol-2-imine Derivatives through Regioselective Reaction between Primary Amines, Phenylisothiocyanate, and α-Chloroacetaldehyde.
Efficient One-Pot Synthesis of Thiazol-2-imine Derivatives through Regioselective Reaction between Primary Amines, Phenylisothiocyanate, and α-Chloroacetaldehyde. Comb Chem High Throughput Screen. 2016 Nov 06; Authors: Nasiri F, Sabahi-Agabager L Abstract In this work, we report an efficient simple one-pot procedure for the synthesis of thiazol-2-imine derivatives via the regioselective reaction of primary amines, α-chloroacetaldehyde, and phenylisothiocyanate in the presence of a catalytic amount of DABCO and potassium iodide in ethanol. PMID: 27823550 [PubMed - as supplied by publis...
Source: Combinatorial Chemistry and High Throughput Screening - November 6, 2016 Category: Chemistry Authors: Nasiri F, Sabahi-Agabager L Tags: Comb Chem High Throughput Screen Source Type: research

Phenolic profile and antioxidant activity of Centaurea choulettiana Pomel (Asteraceae) extracts.
This study aimed to quantify phenolic acids from Centaurea choulettiana Pomel (Asteraceae) leaves (CcL) and flowers (CcF); compare the antioxidant activity of their extracts. The identification and quantification of phenolic acids from ethyl acetate (EtOAc) and n-butanol (n-BuOH) extracts of CcL and CcF carried out using HPLC-TOF/MS analysis system which revealed the presence of several phenolic acids. The antioxidant activity of both organs extracts investigated using total phenolics (TP), flavonoids (TF) contents, DPPH radical scavenging and lipid peroxidation inhibition. The amounts of TP, TF were higher in EtOAc CcL ex...
Source: Combinatorial Chemistry and High Throughput Screening - November 1, 2016 Category: Chemistry Authors: Azzouzi D, Bioud K, Demirtas I, Gül F, Sarri D, Benayache S, Benayache F, Mekkiou R Tags: Comb Chem High Throughput Screen Source Type: research

Structure based drug discovery of Rab38 protein- Identification of antagonists as cancer drug candidates.
Abstract Cancer is responsible for one in eight deaths worldwide. The Rab family members are involved in important processes including membrane trafficking, cell growth and differentiation. It has been shown that Rab38 is located in melanosomes, and overexpressed at the RNA level in melanoma cancers. Rab38 represents a novel class of cellular modulators that can affect both initiation or progression of tumor cells in Homo sapiens. In the present work, the 3D structure of Rab38 (211 residues) was generated using homology modelling method; the structure shows the presence of 6 α- helices and 6 β- strands....
Source: Combinatorial Chemistry and High Throughput Screening - October 26, 2016 Category: Chemistry Authors: Vuruputuri U, Abdelmonsef AH, Dulapalli R, Dasari T, Padmarao LS, Mukkera T Tags: Comb Chem High Throughput Screen Source Type: research

A phenotypic screen for small-molecule inhibitors of constitutively active mutant thrombopoietin receptor implicated in myeloproliferative neoplasms.
CONCLUSION: This screen has identified a monoamine receptor inhibitor that can inhibit viability of cells with active TpoR or EpoR signalings. Drug synergism with ruxolitib is demonstrated. PMID: 27748177 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - October 10, 2016 Category: Chemistry Authors: Ngo A, Koay A, Pecquet C, Diaconu CC, Ould-Amer Y, Huang Q, Kang C, Poulsen A, Lee MA, Jenkins D, Shiau A, Constantinescu SN, Choo ML Tags: Comb Chem High Throughput Screen Source Type: research

A High-Throughput Assay for Developing Inhibitors of PhoP, A Virulence Factor of Mycobacterium tuberculosis.
Abstract Tuberculosis (TB) still kills over 1.5 million people per year despite available anti-TB drugs. The emergence of drug-resistant TB poses a major threat to public health and prompts for an urgent need for new and more effective drugs. The long duration needed to treat TB by the current TB drugs, which target the essential cellular activities, inevitably leads to the emergence of drug-resistance. PhoP of Mycobacterium tuberculosis (MTB), an essential virulence factor, is a novel target for drug development. Guided by the crystal structure of the PhoP-DNA complex, we designed and developed a robust high-thro...
Source: Combinatorial Chemistry and High Throughput Screening - October 10, 2016 Category: Chemistry Authors: Wang L, Xu M, Southall N, Zheng W, Wang S Tags: Comb Chem High Throughput Screen Source Type: research

Caffeine catalyzed synthesis of tetrahydrobenzo[b]pyran derivatives: Synthesis and insight into kinetics and mechanism.
Abstract In this work, synthesis and the feasibility of utilizing a modern in situ spectroscopic method (UV-vis spectrophotometry) has been demonstrated in order to investigate the reaction kinetics between arylaldehydes, malononitrile and dimedone in a mixture of ethanol and water as solvent in the presence of caffeine as a biodegradable catalyst. Attempts for mechanistic insight into the synthesis of a derivative of 4H-tetrahydrobenzo[b]pyrans included spectral kinetics approaches which revealed specific limiting conditions. The influence of various parameters (temperature, solvent and concentration) on the reac...
Source: Combinatorial Chemistry and High Throughput Screening - October 6, 2016 Category: Chemistry Authors: Habibi-Khorassani S, Shahraki M, Pourpanah SS, Mollashahi E, Keshavarz S Tags: Comb Chem High Throughput Screen Source Type: research

Editorial (Thematic Issue: Medicinal Chemistry Applied to Natural Products in Neglected Drug Discovery).
;a FJ PMID: 27682866 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - October 1, 2016 Category: Chemistry Authors: Scotti L, Scotti MT, Mendonça FJ Tags: Comb Chem High Throughput Screen Source Type: research

Natural Products as a Source for Antileishmanial and Antitrypanosomal Agents.
This study examines studies of natural bioactive compounds as antileishmanial and antitrypanosomal agents. PMID: 27682867 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - October 1, 2016 Category: Chemistry Authors: Scotti MT, Scotti L, Ishiki H, Ribeiro FF, Cruz RM, Oliveira MP, Mendonça FJ Tags: Comb Chem High Throughput Screen Source Type: research

SAnDReS a Computational Tool for Statistical Analysis of Docking Results and Development of Scoring Functions.
CONCLUSION: The big data generated during docking lacked an integrated computational tool for statistical analysis of the influence of structural parameters on docking and scoring function performance. Here we describe methods to evaluate docking results using SAnDReS, a computational environment for statistical analysis of docking results and development of scoring functions. We believe that SAnDReS is a computational tool with potential to improve accuracy in docking projects. PMID: 27686428 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - September 27, 2016 Category: Chemistry Authors: Xavier MM, Heck GS, de Avila MB, Levin NM, Pintro VO, Carvalho NL, Azevedo WF Tags: Comb Chem High Throughput Screen Source Type: research

A Green One-pot Synthesis of 4-hydroxychromenylarylmethyl-6-hydroxypyrimidine-2,4-diones Using Titanium Dioxide Nanowires as an Effective and Recyclable Catalyst.
Abstract Catalytic reaction between barbituric acid (or N,N-dimethyl barbituric acid), 4-hydroxycoumarin, and a wide range of aryl aldehydes by employing titanium dioxide nanowires (TiO2 NWs) is described which led efficiently to obtain 12 newly prepared products successfully. Starting materials in the presence of catalytic amounts of TiO2 NWs as a key factor were condensed together via three C-C bond formation to obtain target products. This procedure profits some advantages such as an efficient, environmental safety and high recyclability of nano-catalyst. PMID: 27604955 [PubMed - as supplied by publisher] ...
Source: Combinatorial Chemistry and High Throughput Screening - September 7, 2016 Category: Chemistry Authors: Eskandari K, Karami B Tags: Comb Chem High Throughput Screen Source Type: research

Fragment pharmacophore-based screening: an efficient approach for discovery of new inhibitors of Toll-Like Receptor 5.
Abstract Rheumatoid Arthritis (RA) is a progressing autoimmune inflammatory disease of joint, hallmarked by inflammation, pain and atrophy of bones. Toll-like receptor 5 (TLR5) is a novel inflammatory mediator in RA, and TLR5 inhibitors are speculated to have a therapeutic potential for the treatment of RA. Here we applied fragment pharmacophore-based virtual screening to identify novel TLR5 ligands. Among compounds collected from Otava peptidomimetic compounds, Maybridge fragment and ZINC libraries, 3355 compounds were selected for docking into the flagellin-binding site of TLR5. 16 compounds with the required in...
Source: Combinatorial Chemistry and High Throughput Screening - September 7, 2016 Category: Chemistry Authors: Hashemi H, Hasanzadeh M, Amanlou M Tags: Comb Chem High Throughput Screen Source Type: research

Molecular Dynamics simulation and docking studies of selenocyanate derivatives as anti-leishmanial agents.
In this study, thirty five selenocyanate and diselenide compounds were subjected to docking studies and compared to Miltefosine and Edelfosine as reference drugs. Desired Selenocyanates are built using HyperChem program, docking calculation was performed on the crystal structure of Leishmania infantum trypanothione reductase. Based on the binding energy, all of the aryl rings were more potent than either Edelfosine or Miltefosine. The most potent compounds were selected based on hydrogen bonding, π-π interactions and orientation within the active site with high binding energy and used for MD simulation analysis.. The...
Source: Combinatorial Chemistry and High Throughput Screening - September 7, 2016 Category: Chemistry Authors: Iman M, Kaboutaraki HB, Jafari R, Hosseini SA, Moghimi A, Khamesipour A, Harchegani AB, Davood A Tags: Comb Chem High Throughput Screen Source Type: research

Molecular modeling and virtual screening approach to discover potential antileishmanial inhibitors against ornithine decarboxylase.
Conclusion: This study concludes that ZINC67909154 has the great potential to inhibit L. donovani ODC and would add to the drug discovery process against visceral leishmaniasis. PMID: 27604958 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - September 7, 2016 Category: Chemistry Authors: Pandey RK, Prajapati P, Goyal S, Grover A, Prajapati VK Tags: Comb Chem High Throughput Screen Source Type: research

Atom based 3D-QSAR, molecular docking and density functional theory approaches to identify novel JNK-1 inhibitor.
Abstract C-Jun-N-terminal kinase -1 (JNK -1) is a seriene/threonine kinase protein and a member of mitogen activated protein family (MAP- Kinase). The activation of JNK-1 leads to cell proliferation, cell death, DNA repair and metabolism. Here, we generate an atom based 3D - QSAR model to find a potent JNK-1 inhibitor. Pharmacophores with pharmacophoric features as two hydrogen bond acceptors (A), one hydrogen bond donor (D), one hydrophobic (H) and one aromatic ring (R) are generated. Amongst the generated pharmacophore hypothesis, AADHR.6 was found to have good survival score of 3.214 and is used to derive atom ...
Source: Combinatorial Chemistry and High Throughput Screening - September 1, 2016 Category: Chemistry Authors: Shylaja R, Chandrasekaran M, Kavitha R Tags: Comb Chem High Throughput Screen Source Type: research

Structural Comparison of Gene Relevance networks for Breast Cancer Tissues in Different Grades.
Abstract In this research, networks of experimental and control groups from gene expression profiles are reversely modeled. By calculating the mutual information between genes, the gene networks are constructed with mutual information values as edge weights under thresholds. Four structural statistics of networks including node degree, clustering coefficient, shortest path length and standard betweenness centrality are used to analyze gene networks for breast cancer tissues in different grades and estrogen receptor (ER) states and comparing them with those for normal breast tissues. Further, the support vector mac...
Source: Combinatorial Chemistry and High Throughput Screening - August 31, 2016 Category: Chemistry Authors: Zhang Y, Lv K, Dong Y, Su J Tags: Comb Chem High Throughput Screen Source Type: research

Docking, Molecular dynamics simulation and Synthesis of new fenobam analogues as mGlu5 receptor antagonists.
Abstract Fenobam is a non-competitive mGluR5 antagonist as an anxiolytic agent. In this research a new series of fenobam analogues containing thiazole moiety instead of imidazole ring were designed and synthesized. The ureido-substituted products were synthesized from reaction of amino thiazole derivatives and isocyanate derivatives in dichloromethane solvent under microwave and ultrasonic irradiation condition. The synthesized compounds structures were established by means of IR, 1HNMR, 13CNMR spectroscopic data. Then, docking calculations were performed on the active site of mGLuR5 and compared to Fenobam as a r...
Source: Combinatorial Chemistry and High Throughput Screening - August 31, 2016 Category: Chemistry Authors: Javidan A, Taghizadeh M, Hosseini A, Iman M, Jafari R Tags: Comb Chem High Throughput Screen Source Type: research

Discovery of Camptothecin based Topoisomerase I Inhibitors: Identification Using an Atom based 3D-QSAR, Pharmacophore Modeling, Virtual Screening and Molecular Docking Approach.
Abstract Camptothecin is a quinolone containing alkaloid isolated from the Chinese tree Camptotheca acuminate and exhibited its cytotoxicity activity by the inhibition of nuclear enzyme topoisomerase I (topo I). Camptothecin and its analogs binds with topo I and DNA complex form, which can arrest the tumor growth by interfering the various transactions mechanism of DNA. Besides its strong anticancer potential, the low solubility as well as instability of the hydroxylactone ring (Ring E) limits the clinical application Camptothecin. In the present work, the scaffold perception technique is employed to explore novel...
Source: Combinatorial Chemistry and High Throughput Screening - August 10, 2016 Category: Chemistry Authors: Dev S, Dhaneshwar SR, Mathew B Tags: Comb Chem High Throughput Screen Source Type: research

High Throughput Screening: Developed techniques for cellulolytic and xylanolytic activities assay.
This article presents evidence of the studies carried out for HTS of cellulase and xylanase activities. PMID: 27515041 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - August 10, 2016 Category: Chemistry Authors: Ayala-Mendivil N, de Los Angeles Calixto-Romo M, Amaya-Delgado L, Casas-Godoy L, Sandoval G Tags: Comb Chem High Throughput Screen Source Type: research

Pharmacophore Based 3D-QSAR, Virtual Screening and Docking Studies on Novel Series of HDAC Inhibitors with Thiophen Linker as Anticancer Agents.
Abstract Histone deacetylase inhibitors (HDACIs) can reactivate gene expression and inhibit the growth and survival of cancer cells. The 3D-QSAR and Pharmacophore modeling studies were performed to identify important pharmacophoric features and correlate 3D-chemical structure with biological activity. The pharmacophore hypotheses were developed using e-pharmacophore script and phase module. Pharmacophore hypothesis represents the 3D arrangement of molecular features necessary for activity. A series of 55 compounds with well-assigned HDAC inhibitory activity was used for 3D-QSAR model development. Best 3D-QSAR mode...
Source: Combinatorial Chemistry and High Throughput Screening - August 1, 2016 Category: Chemistry Authors: Patel P, Singh A, Patel V, Jain DK, Veerasamy R, Rajak H Tags: Comb Chem High Throughput Screen Source Type: research

Identification of Novel Structurally Diverse Anaplastic Lymphoma Kinase Inhibitors Based on Pharmacophore Modeling, Virtual Screening and Molecular Docking.
Abstract Anaplastic lymphoma kinase, an insulin receptor protein-tyrosine kinase, is a very attractive receptor protein target for anticancer therapy. Pharmacophore hypotheses modeling, virtual screening and molecular docking were used to detect potential inhibitors of anaplastic lymphoma kinase in this paper. After the generation of ten pharmacophore hypotheses, Hypo1 with the highest correlation value (0.981), lowest RMS (0.565), highest cost difference (83.850) along with four typical chemical features was regarded as the best hypothesis. Hypo1 contains a hydrogen bond acceptor, a hydrogen bong donor, a hydroph...
Source: Combinatorial Chemistry and High Throughput Screening - August 1, 2016 Category: Chemistry Authors: You R, Zhou L, Zhong L, Li X, Zhou S, Tian Y Tags: Comb Chem High Throughput Screen Source Type: research

The Utilization of the Monte Carlo Technique for Rational Drug Discovery.
ron;ková M Abstract Quantitative structure - activity relationships (QSARs) are built up for three endpoints (i) blood-brain barrier permeability; (ii) butyrylcholinesterase (BChE) inhibitory activity; and (iii) for biological effect of antibacterial drugs. The models are based on utilization of the Monte Carlo technique. The CORAL software available on the Internet has been utilized for the calculations. The principles of validation of models together with principles of selection of potential therapeutic agents are suggested. An original version of the definition for the domain of applicability as well as ...
Source: Combinatorial Chemistry and High Throughput Screening - July 25, 2016 Category: Chemistry Authors: Toropova MA, Raška I, Toropov AA, Rašková M Tags: Comb Chem High Throughput Screen Source Type: research

Screening of Natural Products and Derivatives for Identification of RND Efflux Pump Inhibitors.
CONCLUSION: p-Coumaric acid and its derivative, 4-(4-((Z)-2-carboxy-2-((Z)-2,3-dihydrobenzo[e][1,4]diazepin-1-yl)-1-(4-hydroxyphenyl)vinylamino)phenylsulfonamido)-2-hydroxybenzoic acid may be used as potential lead molecules for effective RND efflux pump inhibition in P. aeruginosa. PMID: 27450181 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - July 20, 2016 Category: Chemistry Authors: Choudhury D, Talukdar AD, Chetia P, Bhattacharjee A, Choudhury MD Tags: Comb Chem High Throughput Screen Source Type: research

Regioselctive Thiocyanation of Aromatic and Heteroaromatic Compounds Using a Novel Br ønsted Acidic Ionic Liquid.
Regioselctive Thiocyanation of Aromatic and Heteroaromatic Compounds Using a Novel Brønsted Acidic Ionic Liquid. Comb Chem High Throughput Screen. 2016 Jul 9; Authors: Sheikholeslami-Farahani F, Rezayati S, Hossaini Z, Hajinasiri R, Abada SA Abstract A convenient procedure for preparation 1-(1-Propylsulfonic)-3-methylimidazolium thiocyanate as a novel Brønsted acidic ionic liquid thiocyanation agent and highly efficient heterogeneous catalytic is describes. This catalyst is used in regioselective thiocyanation of indoles, anilines, pyrroles and their derivatives (aromatic and heteroaroma...
Source: Combinatorial Chemistry and High Throughput Screening - July 9, 2016 Category: Chemistry Authors: Sheikholeslami-Farahani F, Rezayati S, Hossaini Z, Hajinasiri R, Abada SA Tags: Comb Chem High Throughput Screen Source Type: research

Structure-Activity Relationship Studies on Holy Basil (Ocimum sanctum L.) Based Flavonoid Orientin and its Analogue for Cytotoxic Activity in Liver Cancer Cell Line HepG2.
Abstract O. sanctum L. (O. tenuiflorum) is an important sacred medicinal plant of India known as Holy Basil or Tulsi. The chemical composition of volatile oil is highly complex and comprises high ratio of phenylpropanoids and terpenes, and some phenolic compound or flavonoids such as orientin and vicenin. These minor flavonoids known to be antioxidant and anticancer in nature. Orientin reported as potential anticancer agent due to anti-proliferative activity on human liver cancer cell line HepG2, but its mechanism of action are not fully explored. In the present work an in-silico structure-activity relationship st...
Source: Combinatorial Chemistry and High Throughput Screening - July 9, 2016 Category: Chemistry Authors: Khan F, Sharma P, Prakash O, Shukla A, Vasudev PG, Luqman S, Srivastava SK Tags: Comb Chem High Throughput Screen Source Type: research

Regioselctive Thiocyanation of Aromatic and Heteroaromatic Compounds Using a Novel Brønsted Acidic Ionic Liquid.
Regioselctive Thiocyanation of Aromatic and Heteroaromatic Compounds Using a Novel Brønsted Acidic Ionic Liquid. Comb Chem High Throughput Screen. 2016 Jul 9; Authors: Sheikholeslami-Farahani F, Rezayati S, Hossaini Z, Hajinasiri R, Abada SA Abstract A convenient procedure for preparation 1-(1-Propylsulfonic)-3-methylimidazolium thiocyanate as a novel Brønsted acidic ionic liquid thiocyanation agent and highly efficient heterogeneous catalytic is describes. This catalyst is used in regioselective thiocyanation of indoles, anilines, pyrroles and their derivatives (aromatic and heteroaroma...
Source: Combinatorial Chemistry and High Throughput Screening - July 9, 2016 Category: Chemistry Authors: Sheikholeslami-Farahani F, Rezayati S, Hossaini Z, Hajinasiri R, Abada SA Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Getting the Whole Picture, Seeing the Trees and the Forest.
PMID: 27364614 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - July 3, 2016 Category: Chemistry Authors: Flotow H Tags: Comb Chem High Throughput Screen Source Type: research

Identification of Novel PPARα/γ Dual Agonists by Virtual Screening of Specs Database.
Identification of Novel PPARα/γ Dual Agonists by Virtual Screening of Specs Database. Comb Chem High Throughput Screen. 2016 Jun 14; Authors: Zhang J, Liu X, Wang SQ, Fu JW, Xu WR, Cheng XC, Wang RL Abstract Rosiglitazone was restricted clinically due to the side effects such as edema, weight gain and cardiac failure mainly attributing to the single and selective PPARγ activation. Nowadays, multi-targeted PPARs agonists remained to be a hot topic in the antidiabetic medicinal chemistry field. In this paper, the cooperative PPARα/γ dual agonists were screened from Specs da...
Source: Combinatorial Chemistry and High Throughput Screening - June 14, 2016 Category: Chemistry Authors: Zhang J, Liu X, Wang SQ, Fu JW, Xu WR, Cheng XC, Wang RL Tags: Comb Chem High Throughput Screen Source Type: research

Cheminformatics based machine learning approaches for assessing glycolytic pathway antagonists of Mycobacterium tuberculosis.
In this study, we have used machine learning algorithms on the available high throughput screening data of inhibitors of fructose bisphosphate aldolase, an enzyme central to the glycolysis pathway in M. tuberculosis, to build predictive classification models to identify actives against Mycobacterium tuberculosis, the causative organism of tuberculosis. We have used Naïve Bayes, Random Forest and C4.5 J48 algorithms available from Weka were used for building the predictive classification models. Additionally, a set of most relevant attributes was selected using genetic search algorithm which offer improved model perfor...
Source: Combinatorial Chemistry and High Throughput Screening - June 9, 2016 Category: Chemistry Authors: Tiwari K, Jamal S, Grover S, Goyal S, Singh A, Grover A Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Combinatorial Fluorophores for Live Cell Imaging.
PMID: 27211022 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - May 25, 2016 Category: Chemistry Authors: Vendrell M Tags: Comb Chem High Throughput Screen Source Type: research

Rapid and efficient one-pot synthesis of 3,4-dihydroquinoxalin-2-amine derivatives catalyzed by Co3O4@SiO2 core-shell nanoparticles under ultrasound irradiation.
Abstract In this research, a general synthetic method for the synthesis of 3,4-dihydroquinoxalin-2-amine derivatives was developed using Co3O4@SiO2 nanoparticles under ultrasonic irradiation. Firstly by a simple and green process, Co3O4@SiO2 nanoparticles were prepared via sonication, and then these nanoparticles were used as an efficient catalyst for the synthesis of 3,4-dihydroquinoxalin-2-amines via three-component reactions of o-phenylenediamines (OPDA), diverse ketones and various isocyanides in ethanol under ultrasound irradiation. The combinatorial synthesis was attained for this procedure with applying ult...
Source: Combinatorial Chemistry and High Throughput Screening - May 24, 2016 Category: Chemistry Authors: Ghasemzadeh MA, Mirhosseini-Eshkevari B, Abdollahi-Basir MH Tags: Comb Chem High Throughput Screen Source Type: research

Meet Our Editorial Board Member.
PMID: 27200451 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - May 22, 2016 Category: Chemistry Authors: Polanski J Tags: Comb Chem High Throughput Screen Source Type: research

Synthesis and Analgesic Properties of Lidocaine Derivatives with Substituted Aminobenzothiazoles.
In this study, new aminobenzothiazole (with many useful biological and pharmacological properties) analogues were synthesized by changing of amine moiety of I. Both acute and chronic pain properties of new compounds (II-VI) were studied by using the tail immersion and formalin tests on mice and the outcomes were compared with control and lidocaine groups. According to the results, aminobenzothiazole derivatives are better candidates than diethylamine group for replacement on amine moiety of I. Also, derivatives with electron-withdrawing groups on this amine (V and VI) could decrease pain better than electron-donating ones ...
Source: Combinatorial Chemistry and High Throughput Screening - May 17, 2016 Category: Chemistry Authors: Ahmadi A, Khalili M, Mohammadinoude MK, Nahri-Niknafs B Tags: Comb Chem High Throughput Screen Source Type: research

Inhibition of P-glycoprotein Mediated Efflux of Paclitaxel by Coumarin Derivatives in Cancer Stem Cells: An insilico Approach.
In this study coumarin derivatives are used to inhibit efflux process and thereby enhance bioavailability of various drugs like paclitaxel (PTX). This drug is most commonly used for the treatment of cancers of breast, ovary, head and neck. Coumarin derivatives can be used to reduce the growth of breast cancer stem cells through P-gp mediated efflux inhibition and paclitaxel bioavailability enhancement. With the use of computational approaches including molecular docking simulation and pharmacophore study, few coumarin derivatives have been found to be more potential inhibitors of P-gp mediated efflux. Based on high affinit...
Source: Combinatorial Chemistry and High Throughput Screening - May 17, 2016 Category: Chemistry Authors: Tripathi A, Misra K Tags: Comb Chem High Throughput Screen Source Type: research

An In-Silico Investigation of Phytochemicals as Antiviral Agents against Dengue Fever.
Abstract A virtual screening analysis of our library of phytochemical structures with dengue virus protein targets has been carried out using a molecular docking approach. A total of 2194 plant-derived secondary metabolites have been docked. This molecule set was comprised of 290 alkaloids (68 indole alkaloids, 153 isoquinoline alkaloids, 5 quinoline alkaloids, 13 piperidine alkaloids, 14 steroidal alkaloids, and 37 miscellaneous alkaloids), 678 terpenoids (47 monoterpenoids, 169 sesquiterpenoids, 265 diterpenoids, 81 steroids, and 96 triterpenoids), 20 aurones, 81 chalcones, 349 flavonoids, 120 isoflavonoids, 74 ...
Source: Combinatorial Chemistry and High Throughput Screening - May 6, 2016 Category: Chemistry Authors: Powers CN, Setzer WN Tags: Comb Chem High Throughput Screen Source Type: research

δ-Cadinene, Calarene and δ-4-Carene from Kadsura heteroclita essential oil as novel larvicides against malaria, dengue and filariasis mosquitoes.
δ-Cadinene, Calarene and δ-4-Carene from Kadsura heteroclita essential oil as novel larvicides against malaria, dengue and filariasis mosquitoes. Comb Chem High Throughput Screen. 2016 May 6; Authors: Govindarajan M, Rajeswary M, Benelli G Abstract Mosquitoes (Diptera: Culicidae) are major vectors of important pathogens and parasites. Malaria, dengue fever, yellow fever, filariasis, schistosomiasis and Japanese encephalitis cause millions of deaths every year. Mosquito control is being challenging due to the development of pesticide resistance and negative environmental concerns. In this s...
Source: Combinatorial Chemistry and High Throughput Screening - May 6, 2016 Category: Chemistry Authors: Govindarajan M, Rajeswary M, Benelli G Tags: Comb Chem High Throughput Screen Source Type: research

Management and Treatment of Dengue and Chikungunya - Natural Products to the Rescue.
Abstract Neglected tropical diseases (NTDs) flourish mostly in impoverished developing nations of the world. It is estimated that NTDs plague up to 1 billion people every year thereby inducing a massive economic and health burden worldwide. Following explosive outbreaks mostly in Asia, Latin America, Europe and the Indian Ocean, two common NTDs namely, Chikungunya and Dengue both transmitted by an infected mosquito vector principally Aedes aegypti have emerged as a major public health threat. Given the limitations of conventional medicine in specifically targeting the Chikungunya and Dengue virus (CHIKV and DENV),...
Source: Combinatorial Chemistry and High Throughput Screening - May 6, 2016 Category: Chemistry Authors: Suroowan S, Mahomoodally F, Ragoo L Tags: Comb Chem High Throughput Screen Source Type: research

Coumarin Derivatives as Adjuvants: From In Silico Physicochemical Characterization to In Vitro Evaluation against Gram Positive Bacteria.
CONCLUSION: The data support the potential use of acylated coumarin derivatives as next generation adjuvants as evaluated by their in silico ADMET analysis and in vitro antibacterial and cytotoxicity evaluation. Further research involving these combinations is warranted. SIGNIFICANCE AND IMPACT OF THE STUDY: This study suggests that acylated coumarin derivatives act as antibacterial adjuvants in combination with standard drugs and have potential to be used in pharmaceutical preparations. PMID: 27151485 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - May 6, 2016 Category: Chemistry Authors: Phougat N, Chhillar AK, Prasad AK, Senapati NN, Khatri S, Kumar M, Srivastava S, Dabur R Tags: Comb Chem High Throughput Screen Source Type: research

In silico study of chromatographic lipophilicity parameters of 3-(4-substituted benzyl)-5-phenylhydantoins.
This article describes experimental studies performed to estimate lipophilicity parameters of new 3-(4-substituted benzyl)-5-phenylhydantoins. Lipophilicity, as one of the most important molecular characteristics for the activity, was determined using the reversed-phase liquid chromatography (RP-18 stationary phase and methanol-water mobile phase). Molecular structures were used to generate in silico data which were used to estimate pharmacokinetic properties of the investigated compounds. The results show that generally, the investigated compounds attain good bioavailability properties. A more detailed analysis shows that...
Source: Combinatorial Chemistry and High Throughput Screening - May 6, 2016 Category: Chemistry Authors: Sekulić TD, Keleman S, Tot K, Tot J, Trišović N, Ušćumlić G Tags: Comb Chem High Throughput Screen Source Type: research

A Computational Analysis of Indomethacin Derivative as Tubulin Inhibitor: Insights into Development of Chemotherapeutic Agents.
In this report, the binding of non-steroidal anti-inflammatory drugs with tubulin inhibitory potential are investigated by extensive computational techniques, such as, molecular docking, molecular dynamics simulations and binding free energy calculations. The results suggest that a potent indomethacin derivative inhibits the tubulin polymerization by interacting on the colchicine-site binding. This potential chemotherapeutic agent showed high stability in the molecular dynamics simulation, when complexed on the same binding site of colchicine, a potent and toxic, tubulin inhibitor. Then, our results can be useful designing...
Source: Combinatorial Chemistry and High Throughput Screening - May 3, 2016 Category: Chemistry Authors: Costa KM, Alves CN, Silva JR, Lameira J Tags: Comb Chem High Throughput Screen Source Type: research

On the Spacer Group Effect on Critical Micelle Concentration of Cationic Gemini Surfactants Using Molecular Connectivity Indices.
Abstract The important factor which differentiates gemini surfactants from conventional monomeric surfactants is the spacer group. The molecular connectivity method was used to study the effect of the spacer group on critical micelle concentration of cationic gemini surfactants. Two models were derived employing only Kier and Hall molecular connectivity indices. The relationships were developed for a set of 17 gemini surfactants with various spacer groups only. These models can be used to design the structure of the spacer group and in consequence novel cationic gemini surfactants more active in micelle formation....
Source: Combinatorial Chemistry and High Throughput Screening - May 3, 2016 Category: Chemistry Authors: Mozrzymas A Tags: Comb Chem High Throughput Screen Source Type: research

Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine.
Abstract β-secretase (BACE1) is an aspartyl protease, which is considered as a novel vital target in Alzheimer's disease therapy. We collected a data set of 294 BACE1 inhibitors, and built six classification models to discriminate active and weakly active inhibitors using Kohonen's Self-Organizing Map (SOM) method and Support Vector Machine (SVM) method. Each molecular descriptor was calculated using the program ADRIANA.Code. We adopted two different methods: random method and Self-Organizing Map method, for training/test set split. The descriptors were selected by F-score and stepwise linear regression analy...
Source: Combinatorial Chemistry and High Throughput Screening - May 3, 2016 Category: Chemistry Authors: Li H, Wang M, Gong YN, Yan A Tags: Comb Chem High Throughput Screen Source Type: research

Determining Partition Coefficient (Log P), Distribution Coefficient (Log D) and Ionization Constant (pKa) in Early Drug Discovery.
Abstract An early prediction of physicochemical properties is highly desirable during drug discovery to find out a viable lead candidate. Although there are several methods available to determine partition coefficient (log P), distribution coefficient (log D) and ionization constant (pKa), none of them involves simple and fixed, miniaturized protocols for diverse set of compounds. Therefore, it is necessary to establish simple, uniform and medium-throughput protocols requiring small sample quantities for the determination of these physicochemical properties. Log P and log D were determined by shake flask method, w...
Source: Combinatorial Chemistry and High Throughput Screening - May 2, 2016 Category: Chemistry Authors: Bharate SS, Kumar V, Vishwakarma RA Tags: Comb Chem High Throughput Screen Source Type: research

Molecular modeling study on diazine indole acetic acid derivatives for CRTH2 inhibitory activity.
Abstract In the present work, molecular modeling studies have been reported on a series of diazine indole acetic acid derivatives to analyze structure activity relationship studies of CRTH2 using fragment (Topomer CoMFA and HQSAR) and field (CoMFA and CoMSIA) based QSAR methods. Twenty-six compounds were used as training set to establish the model and six compounds were used as test set to validate the model.The generated models exhibited good statistical results such as correlation coefficient (r2) and cross-validated correlation coefficient (q2). Topomer CoMFA analysis yielded the q2 of 0.610 and r2 of 0.981. HQ...
Source: Combinatorial Chemistry and High Throughput Screening - May 2, 2016 Category: Chemistry Authors: Babu S, Rupa M, Nagarajan SK, Sohn H, Madhavan T Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Towards Open Access for Cheminformatics.
PMID: 27109184 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - April 27, 2016 Category: Chemistry Authors: Melagraki G, Afantitis A Tags: Comb Chem High Throughput Screen Source Type: research

Insights from the Molecular Dynamics Simulation of Cellobiohydrolase Cel6A Molecular Structural Model from Aspergillus fumigatus NITDGPKA3.
Abstract Global demand for bioethanol is increasing tremendously as it could help to replace the conventional fossil fuel and at the same time supporting the bioremediation of huge volume of cellulosic wastes generated from different sources. Ideal genetic engineering approaches are essential to improve the efficacy of the bioethanol production processes for real time applications. A locally isolated fungal strain Aspergillus fumigatus NITDGPKA3 was used in our laboratory for the hydrolysis of lignocellulose with good cellulolytic activity when compared with other contemporary fungal strains. An attempt is made to...
Source: Combinatorial Chemistry and High Throughput Screening - April 27, 2016 Category: Chemistry Authors: Dodda SR, Sarkar N, Aikat K, Krishnaraj NR, Bhattacharjee S, Bagchi A, Mukhopadhyay SS Tags: Comb Chem High Throughput Screen Source Type: research

Virtual screening techniques to probe the antimalarial activity of some traditionally used phytochemicals.
Abstract Malaria parasites show resistance to most of the antimalarial drugs and hence developing antimalarials which can act on multitargets rather than a single target will be a promising strategy of drug design. Here we report a new approach by which virtual screening of 292 unique phytochemicals present in 72 traditionally important herbs is used for finding out inhibitors of plasmepsin-2 and falcipain-2 for antimalarial activity against P. falciparum. Initial screenings of the selected molecules by Random Forest algorithm model of Weka using the bioassay datasets AID 504850 and AID 2302 screened 120 out of th...
Source: Combinatorial Chemistry and High Throughput Screening - April 20, 2016 Category: Chemistry Authors: Shibi IG, Aswathy L, Jisha RS, Masand VH, Gajbhiye JM Tags: Comb Chem High Throughput Screen Source Type: research

Selection of Lung Cancer-Specific Landscape Phage for Targeted Drug Delivery.
Abstract Cancer cell-specific diagnostic or therapeutic tools are commonly believed to significantly increase the success rate of cancer diagnosis and targeted therapies. To extend the repertoire of available cancer cell-specific phage fusion proteins and study their efficacy as navigating moieties, we used two landscape phage display libraries f8/8 and f8/9 displaying an 8- or 9-mer random peptide fusion to identify a panel of novel peptide families that are specific to Calu-3 cells. Using a phage capture assay, we showed that two of the selected phage clones, ANGRPSMT and VNGRAEAP (phage and their recombinant pr...
Source: Combinatorial Chemistry and High Throughput Screening - April 20, 2016 Category: Chemistry Authors: Gillespie JW, Wei L, Petrenko VA Tags: Comb Chem High Throughput Screen Source Type: research

Decision Trees for Continuous Data and Conditional Mutual Information as a Criterion for Splitting Instances.
Abstract Decision trees are renowned in the computational chemistry and machine learning communities for their interpretability. Their capacity and usage are somewhat limited by the fact that they normally work on categorical data. Improvements to known decision tree algorithms are usually carried out by increasing and tweaking parameters, as well as the post-processing of the class assignment. In this work we attempted to tackle both these issues. Firstly, conditional mutual information was used as the criterion for selecting the attribute on which to split instances. The algorithm performance was compared with t...
Source: Combinatorial Chemistry and High Throughput Screening - April 13, 2016 Category: Chemistry Authors: Drakakis G, Moledina S, Chomenidis C, Doganis P, Sarimveis H Tags: Comb Chem High Throughput Screen Source Type: research

Self-organizing Map (SOM) and Support Vector Machine (SVM) models for the prediction of Human Epidermal Growth Factor Receptor (EGFR/ErbB-1) Inhibitors.
Abstract EGFR (ErbB-1/HER1) kinase plays an important role in cancer therapy. Two classification models were established to predict whether a compound is an inhibitor or a decoy of human EGFR (ErbR-1) by using Kohonen's self-organizing map (SOM) and support vector machine (SVM). A dataset containing 1248 ATP binding site inhibitors and 3090 decoys was collected and randomly divided into a training set (831 inhibitors and 2064 decoys) and a test set (417 inhibitors and 1029 decoys). The descriptors that represent molecular structures were calculated by software ADRIANA.Code. Thirteen significant descriptors includi...
Source: Combinatorial Chemistry and High Throughput Screening - April 13, 2016 Category: Chemistry Authors: Kong Y, Qu D, Chen X, Gong Y, Yan A Tags: Comb Chem High Throughput Screen Source Type: research

Exploring Structural and Physicochemical Profiles of Potential GSK-3β Inhibitors using Structure- and Ligand-based Modeling Studies.
Exploring Structural and Physicochemical Profiles of Potential GSK-3β Inhibitors using Structure- and Ligand-based Modeling Studies. Comb Chem High Throughput Screen. 2016 Apr 11; Authors: Hossain T, Saha A, Mukherjee A Abstract Glycogen synthase kinase-3β (GSK-3β) is a promising target for therapeutic invasion of Alzheimer's disease (AD). The kinase enzyme plays major role in pathological process for the formation of β-amyloid plaques and neurofibrillary tangles in AD. In the present study, structure-based pharmacophore and ligand-based 3D QSAR, HQSAR and pharmacophore mapping stu...
Source: Combinatorial Chemistry and High Throughput Screening - April 11, 2016 Category: Chemistry Authors: Hossain T, Saha A, Mukherjee A Tags: Comb Chem High Throughput Screen Source Type: research