Study of interactions energies between residues of the active site of Hsp90 and the geldanamycin analogues using Quantum Mechanics/Molecular Mechanics (QM/MM) methods.
CONCLUSION: Theses outcomes were supported with Quantum Similarity and reactivity indices using the Density Funtional Theory in order to understand the non-covalent stabilization in the active site for theses compounds. PMID: 31339073 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - July 24, 2019 Category: Chemistry Authors: Vivas-Reyes R, Morales-Bayuelo A, Gueto C, Droso JC, Márquez J, Baldiris R, Ahumedo M, Vivas-Gomez C, Aparicio D Tags: Med Chem Source Type: research

Structure-Based Design, Synthesis, Biological Evaluation and Molecular Docking Study of 4-Hydroxy-N'-methylenebenzohydrazide Derivatives Acting as Tyrosinase Inhibitors as Potentiate Anti-Melanogenesis Activities.
CONCLUSION: The findings in the present study demonstrate that 4-Hydroxy-N'-methylenebenzohydrazide scaffold could be regarded as a bioactive core inhibitor of tyrosinase and can be used as an inspiration for further studies in this area. PMID: 31339074 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - July 24, 2019 Category: Chemistry Authors: Iraji A, Khoshneviszadeh M, Bakhshizadeh P, Edraki N, Khoshneviszadeh M Tags: Med Chem Source Type: research

Methoxychalcones: Effect of Methoxyl Group toward Antifungal, Antibacterial and Antiproliferative Activities.
CONCLUSION: Our studies corroborated the relevance of methoxychalcones as antifungal, antibacterial and antiproliferative agents. In addition, we elucidated influence of the position and number of methoxyl groups toward bioactivity. In silico predictions indicated good drug-likeness and pharmacokinetics properties to library of methoxychalcones. PMID: 31339075 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - July 24, 2019 Category: Chemistry Authors: Marques BC, Santos MB, Anselmo DB, Monteiro DA, Gomes E, Saiki MFC, Rahal P, Rosalen PL, Sardi JCO, Regasini LO Tags: Med Chem Source Type: research

Investigation of binding characteristics of Phosphoinositide-dependent kinase-1 (PDK1) co-crystallized ligands through virtual pharmacophore modeling leading to novel anti - PDK1 hits.
CONCLUSION: Eventually, the active hits were docked inside the PDK1 binding pocket and the recognition points between the active hits and the receptor were analyzed that led to the discovery of new scaffolds as potential PDK1 inhibitors. PMID: 31339076 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - July 24, 2019 Category: Chemistry Authors: Mansi IA, Al-Sha Er MA, Mhaidat NM, Taha MO, Shahin R Tags: Med Chem Source Type: research

A new reactive Ketenaminal: Synthesis, coupling reaction, tautomeric study, docking and antimicrobial evaluation of the products.
CONCLUSION: Our goal was achieved in this context by synthesis of new ketenaminal from inexpensive reagents and it was utilized in preparation of bioactive arylhydrazone derivatives. PMID: 31333140 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - July 16, 2019 Category: Chemistry Authors: Mahmoud HK, Katouah HA, Harras MF, Farghaly TA Tags: Med Chem Source Type: research

Synthesis and Cholinesterase Inhibitory Activity of N-Phosphorylated / N-Tiophosphorylated Tacrine.
CONCLUSION: All new synthesized compound exhibited lower toxicity against neuroblastoma cell line (SH-SY5Y) in comparison with tacrine. Two analogues in the series, 7 and 9, demonstrated lack of cytotoxicity against hepatocellular cells (hepG2). PMID: 31309898 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - July 16, 2019 Category: Chemistry Authors: Przybyłowska M, Inkielewicz-Stepniak I, Kowalski S, Dzierzbicka K, Demkowicz S, Daśko M Tags: Med Chem Source Type: research

4-Aminocoumarin based aroylthioureas as potential jack bean urease inhibitors; Synthesis, enzyme inhibitory kinetics and docking studies.
CONCLUSIONS: Based upon our investigations it is proposed that 5i derivative may serve as a lead structure for devising more potent urease inhibitors. PMID: 31309895 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - July 15, 2019 Category: Chemistry Authors: Fattah TA, Saeed A, Ashraf Z, Abbas Q, Channar PA, Larik FA, Hassan M Tags: Med Chem Source Type: research

Medicinal Chemistry Driven by the Development of System Biology & Cheminformatics.
Medicinal Chemistry Driven by the Development of System Biology & Cheminformatics. Med Chem. 2019;15(5):441-442 Authors: Zhou GP, Li J Abstract PMID: 31293227 [PubMed - in process] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - July 13, 2019 Category: Chemistry Authors: Zhou GP, Li J Tags: Med Chem Source Type: research

Kisspeptin and the "Special Relationship" Between Reproduction and Metabolism: A Computational Approach.
CONCLUSIONS: Kisspeptin seems to participate in the anorexic hormonal milieu through threshold or symmetrical mechanisms. PMID: 31291878 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - July 10, 2019 Category: Chemistry Authors: Lambrou GI, Bacopoulou F Tags: Med Chem Source Type: research

Synthesis and Assessment of 3-Substituted Phenazines as Novel Antichlamydial Agents.
CONCLUSION: Our findings suggested that 3-substituted phenazine derivatives might be a promising class of therapeutic agents for chlamydial infections. More effective phenazines with low toxicity could be acquired through futher chemical modification on C-3 position rather than C-4 position of phenazine. PMID: 31284867 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - July 8, 2019 Category: Chemistry Authors: Bao X, Liu Z, Ni M, Xia C, Xu S, Yang S, Zhao Y Tags: Med Chem Source Type: research

Identification of novel functionalized carbohydrazonamides designed as Chagas disease drug candidates.
CONCLUSIONS: The promissing trypanocidal profile of new carbohydrazonamide derivatives (6) and (8) was characterized. These compounds have proved to be a good starting point for the design of more effective trypanocidal drug candidates. PMID: 31244442 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 26, 2019 Category: Chemistry Authors: do Nascimento MSS, Câmara VRF, da Costa JS, Barbosa JMC, Lins ASM, Salomão K, de Castro SL, Carvalho SA, da Silva EF, Fraga CAM Tags: Med Chem Source Type: research

Inhibitors of Cyclin-Dependent Kinase 1/2 for Anticancer Treatment.
CONCLUSION: Nature products, especially marine ones are potential resources for CDK1 inhibitors development. The findings of CDK2 allosteric inhibitors open an avenue to the discovery of novel selective CDK1 or other CDKs allosteric inhibitors. PMID: 31241436 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 26, 2019 Category: Chemistry Authors: Mou J, Chen D, Deng Y Tags: Med Chem Source Type: research

Synthesis of Novel 8-Hydroxyquinoline Derivatives through Mannich Reaction and their Biological Evaluation as Potential Immunomodulatory Agents.
CONCLUSION: Compounds 1 and 8 significantly inhibited the production of IL-1β with 64% and 78% inhibition, respectively. Notably compound 8 showed most potent inhibition of these cytokines. Additionally, the effect of compounds on viability of THP-1 cells was also evaluated. Moreover, molecular docking was carried out to study the mechanism of inhibition of TNF-α production. PMID: 31241437 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 26, 2019 Category: Chemistry Authors: Faizia S, Sarfaraz T, Sumbul S, Jabeen A, Halim SA, Mesaik MA, Ul-Haq Z Tags: Med Chem Source Type: research

Design, synthesis, and evaluation of isoquinoline ureas as TRPV1 antagonists.
CONCLUSION: The para-substituted analogues were found to be more potent than the ortho- and meta- analogues in biological assay. This observation was further supported by molecular modeling studies using CoMFA. PMID: 31241438 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 26, 2019 Category: Chemistry Authors: Gujarati NA, Undem BJ, Korlipara VL Tags: Med Chem Source Type: research

Anti-proliferative Effects of Chromones: Potent Derivatives Affecting Cell Growth and Apoptosis in Breast, Bone-marrow and Cervical Cancer Cells.
CONCLUSIONS: These results provide evidence that the characteristic chemical features of attached groups are the key factors for their anticancer effects and play a useful role in revealing the mechanisms of action in relation to the known compounds in future research programs. PMID: 31223093 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 21, 2019 Category: Chemistry Authors: Iqbal J, Ejaz SA, Miliutina M, Langer P, Saeed A Tags: Med Chem Source Type: research

The use of Sulfonamide Derivatives in the Treatment of Trypanosomatid Parasites, Including Trypanosoma cruzi, Trypanosoma brucei, and Leishmania ssp.
Abstract More than 10 million people around the world are afflicted by Neglected Tropical Diseases, such as Chagas Disease, Human African trypanosomiasis, and Leishmania. These diseases mostly occur in undeveloped countries that suffer from a lack of economic incentive, research, and policy for new compound development. Sulfonamide moieties are effective scaffolds present in several compounds that are determinants to treat various diseases, principally neglected tropical diseases This review article examines the contribution of these scaffolds in medicinal chemistry in the last five years, focusing on three trypan...
Source: Medicinal Chemistry - June 20, 2019 Category: Chemistry Authors: Scarim CB, Chelucci RC, Dos Santos JL, Chin CM Tags: Med Chem Source Type: research

Synthesis, Characterization, Antimicrobial Activity and Anticancer of some new pyrazolo[1,5-a]pyrimidines and pyrazolo[5,1-c]1,2,4-triazines.
CONCLUSIONS: 2-(4-(5-Amino-1H-pyrazol-3-yl)phenyl)isoindoline-1,3-dione proved to be a useful precursor for synthesis of various pyrazolo[1,5-a]pyrimidine and pyrazolo[5,1-c]-1,2,4-triazines. The structures of the newly synthesized compounds were confirmed by spectral data and elemental analyses. The newly synthesized compounds were tested in-vitro against the MCF-7, HCT-116 human cancer cell line and compared with doxorubicin as the standard, using the MTT viability assay. Most of the tested compounds were found to have moderate to high anticancer activity. PMID: 31218963 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 20, 2019 Category: Chemistry Authors: Hosny MA, Zaki YH, Mokbel WA, Abdelhamid AO Tags: Med Chem Source Type: research

New Serotoninergic Ligands Containing Indolic and Methyl Indolic Nuclei: Synthesis and in Vitro Pharmacological Evaluation.
CONCLUSION: Compounds 7f and 10a showed a nanomolar affinity towards 5-HT1A with an in vitro pharmacologic profile compatible with antipsychotic drugs. PMID: 31203804 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 13, 2019 Category: Chemistry Authors: Magli E, Severino B, Corvino A, Perissutti E, Frecentese F, Saccone I, Giordano F, Castro M, Brea J, Loza MI, Santagada V, Caliendo G, Fiorino F Tags: Med Chem Source Type: research

Synthesis, Anticancer Activity on Prostate Cancer Cell Lines and Molecular Modeling Studies of Flurbiprofen-Thioether Derivatives as Potential Target of MetAP (type II).
CONCLUSION: A series of Flurbiprofen-thioether derivatives were sythesized. This study presented that some of the synthesized compounds have remarkable anticancer and apoptotic activities against prostate cancer cells. Also, molecular modeling studies exhibited that there is a correlation between molecular modeling and anticancer activity results. PMID: 31203805 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 13, 2019 Category: Chemistry Authors: Yilmaz Ö, Bayer B, Bekçi H, Uba AI, Cumaoğlu A, Yelekci K, Küçükgüzel SG Tags: Med Chem Source Type: research

Highly potent and selective ectonucleoside triphosphate diphosphohydrolases (ENTPDase1, 2, 3 and 8) inhibitors having 2-substituted-7-trifluoromethyl-thiadiazolopyrimidones scaffold.
CONCLUSIONS: The docking analysis proposed that the inhibitory activity correlates with the hydrogen bonds inside the binding pocket. Thus, these derivatives are of interest and may further be investigated for their importance in medicinal chemistry. PMID: 31203806 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 13, 2019 Category: Chemistry Authors: Afzal S, Zaib S, Jafari B, Langer P, Lecka J, Sévigny J, Iqbal J Tags: Med Chem Source Type: research

Thiazole Compounds as Antiviral Agents: An Update.
CONCLUSION: There is further scope for the synthesis and evaluation of novel thiazole compounds by taking most active compounds as lead structures. In conclusion, this review provides an overview of antiviral activities of thiazole compounds reported from the year 2011 to till date. PMID: 31203807 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 13, 2019 Category: Chemistry Authors: Singh IP, Gupta S, Kumar S Tags: Med Chem Source Type: research

Design, synthesis and biological evaluation of anti-tuberculosis agents based on Bedaquiline structure.
CONCLUSION: The results of in vitro anti-tuberculosis activity assays, docking studies and ADMET predictions indicate that the synthesized compounds have potential antifungal activity, with compounds 6a1 being further optimized and developed as lead compounds. PMID: 31203803 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 12, 2019 Category: Chemistry Authors: Wu C, Luo J, Wu M, Meng F, Cai Z, Chen Y, Sun T Tags: Med Chem Source Type: research

Synthesis, In vitro α-Glucosidase Inhibitory Potential and Molecular Docking Studies of 2-Amino-1,3,4-Oxadiazole Derivatives.
CONCLUSION: Thirteen compounds 1-6 and 8-14 showed potential inhibitory activity as compared to the standard acarbose having IC50 values 38.45 ± 0.80 μM, however, only one compound 7 (IC50 = 45.1 ± 1.7 μM) was found to be less active. Compound 14 (IC50 = 0.80 ± 0.1 μM) showed promising inhibitory activity among all synthetic derivatives. Molecular docking studies were also conducted for the active compounds to understand the ligand-enzyme binding interactions. PMID: 31195948 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 12, 2019 Category: Chemistry Authors: Ullah H, Rahim F, Taha M, Hussain R, Wadood A, Nawaz M, Wahab Z, Kanwal, Khan KM Tags: Med Chem Source Type: research

2-Mercapto Benzothiazole Derivatives: As Potential Leads for the Diabetic Management.
CONCLUSION: A number of compounds were identified as dual nature as antiglycating agent, and α-glucosidase inhibitors. These compounds may serve as potential lead candidates for the management of diabetes mellitus. PMID: 31195949 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 12, 2019 Category: Chemistry Authors: Ullah S, Mirza S, Salar U, Hussain S, Javaid K, Khan KM, Khalil R, Wahab AT, Ul-Haq Z, Perveen S, Choudhary MI Tags: Med Chem Source Type: research

Synthesis and evaluation of glycyrrhetic acid-aromatic hybrids as anti-inflammatory agents.
CONCLUSION: The results showed that GA-aromatic hybrids were a new class of anti-inflammatory agents and this study provided useful information on further optimization. PMID: 31161995 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 2, 2019 Category: Chemistry Authors: Chen Z, Chen SC, Li B, Yang YA, Zhang J Tags: Med Chem Source Type: research

Cyclic tripeptide-based potent and selective human SIRT5 inhibitors.
CONCLUSION: With a novel and modular structural scaffold as compared with those of all the currently reported potent and selective SIRT5 inhibitors, 10 could be also a useful and feasible lead compound for the quest for superior SIRT5 inhibitors as potential chemical/pharmacological probes of SIRT5 and therapeutics for human diseases in which SIRT5 desuccinylase activity is up-regulated. PMID: 31161996 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 2, 2019 Category: Chemistry Authors: Jiang Y, Zheng W Tags: Med Chem Source Type: research

Styrylquinoline - a versatile scaffold in medicinal chemistry.
Conclusions Styrylquinolines have earned a much stronger position in medicinal chemistry due to the discovery of their new activities, profound mechanisms of action and as drug candidates in clinical trials. PMID: 31161997 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 2, 2019 Category: Chemistry Authors: Musiol R Tags: Med Chem Source Type: research

Design, Synthesis and Evaluation of 8-Thiosubstituted 1,3,7-Trimethylxanthine Hydrazones with In Vitro Neuroprotective and MAO-B Inhibitory Activities.
Abstract The syntheses and biological activities of 8-thiosubstituted-1,3,7-trimethylxanthine derivatives bearing an aromatic hydrazid-hydrazone fragment in the side chain at C8 are described. The chemical structures of the synthesized compounds 6a-m were confirmed based on their MS, FTIR, 1H NMR and 13C NMR analysis. The in vitro investigations of neuroprotective effects manifested on cellular (human neuroblastoma cell line SH-SY5Y) and sub-cellular (isolated rat brain synaptosomes) levels show that compounds 6g and 6i demonstrate statistically significant activity. The performed monoamine oxidase B (MAO-B) inhib...
Source: Medicinal Chemistry - May 31, 2019 Category: Chemistry Authors: Mitkov J, Kasabova-Angelova A, Kondeva-Burdina M, Tzankova V, Tzankova D, Georgieva M, Zlatkova A Tags: Med Chem Source Type: research

Novel p-Functionalized Chromen-4-on-3-yl Chalcones Bearing Astonishing Boronic Acid Moiety as MDM2 Inhibitor: Synthesis, Cytotoxic Evaluation and Simulation Studies.
CONCLUSION: Novel compounds were obtained with good anticancer activity especially 6-Chlorochromen-4-one substituted boronic acid derivative 5b. Molecular docking study proposes good activity as MDM-2 inhibitor suggesting hydrophobic as well as hydrogen bonding interactions with MDM2. PMID: 31146672 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - May 31, 2019 Category: Chemistry Authors: Bhatia RK, Singh L, Garg R, Kaur M, Yadav M, Madan J, Kancherla S, Pissurlenkar RRS, Coutinho EC Tags: Med Chem Source Type: research

Novel Hybrids of Pyrazolidinedione and Benzothiazole as TZD Analogues. Rationale Design, Synthesis and In Vivo Anti-Diabetic Evaluation.
CONCLUSION: The newly synthesized hybrids can be considered as a new class of antidiabetic agents and this study provided useful information on further optimization. PMID: 31113352 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - May 14, 2019 Category: Chemistry Authors: Haroun M Tags: Med Chem Source Type: research

Advances in Structural Biology of ACE and Development of Domain Selective ACE-inhibitors.
CONCLUSION: Selectivity of ACE inhibitors for the N- and C-domain is controlled by subtle differences in the amino-acids forming the active site. Reported studies of crystal complexes of inhibitors in the C- and N-domains revealed that most selective inhibitors interact with non-conserved amino-acids between domains and have distinct interactions with the residues in the S2 and S2' subsites of the ACE catalytic site. Moreover, unusual binding of the second molecule of inhibitors in the binding cavity opens new possibilities of exploiting more distant regions of the catalytic center in structure-based design of novel drugs....
Source: Medicinal Chemistry - May 13, 2019 Category: Chemistry Authors: Polakovičová M, Jampílek J Tags: Med Chem Source Type: research

Three dimensional quantitative structure activity relationship and pharmacophore modeling of tacrine derivatives as acetylcholinesterase inhibitors in Alzheimer's treatment.
CONCLUSION: The results from this study illustrate the reliability of using techniques in exploring the likely bonded conformations of the ligands in the active site of the protein target and improve the understanding over the structural and chemical features of AChE. PMID: 31092184 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - May 12, 2019 Category: Chemistry Authors: Ansari F, Ghasemi JB, Niazi A Tags: Med Chem Source Type: research

Hybrids of Coumarin Derivatives as potent and multifunctional bioactive agents: A review.
CONCLUSION: Conjugation of coumarin with varied pharmacophore groups /druglike molecules responsible for different biological activities led to many novel hybrid molecules, with a multitarget behavior and improved pharmacokinetic properties. PMID: 31038071 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 16, 2019 Category: Chemistry Authors: Fotopoulos I, Hadjipavlou-Litina D Tags: Med Chem Source Type: research

Recent Advances in Therapeutic Applications of Bisbenzimidazoles.
Abstract Nitrogen-containing heterocycles are one of the most common structural motifs in approximately 80% of the marketed drugs. Of these, benzimidazoles analogues are known to elicit wide spectrum pharmaceutical activities such as anticancer, antibacterial, antiparasitic, antiviral, antifungal as well as chemosensor effect. Based on the benzimidazole core fused heterocyclic compounds, crescent shaped bisbenzimidazoles were developed which provided an early breakthrough in the sequence-specific DNA recognition. Over the years, a number of functional variations in the bisbenzimidazole core have led to the emergen...
Source: Medicinal Chemistry - April 16, 2019 Category: Chemistry Authors: Verma S, Ravichandiran V, Ranjan N, Flora SJS Tags: Med Chem Source Type: research

Molecular Docking and Dynamics Simulation Analysis of Thymoquinone and Thymol compounds from Nigella Sativa L. that Inhibits P38 Protein: Probable Remedies for Hepatocellular Carcinoma.
CONCLUSION: Obtained results propose thymoquinone binding energy with the select targets. Hence, this compound bears outstanding potential against hepatocellular carcinoma and has to be taken up for experimental work against hepatocellular carcinoma. PMID: 31038073 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 16, 2019 Category: Chemistry Authors: Tabassum H, Ahmad IZ Tags: Med Chem Source Type: research

Synthesis of β-Ketosulfone Derivatives As New Non-Cytotoxic Urease Inhibitors In Vitro.
CONCLUSION: This study has identified β-keto-sulfones as novel and non-cytotoxic urease inhibitors. PMID: 30987574 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 15, 2019 Category: Chemistry Authors: Iqbal S, Khan A, Nazir R, Kiran S, Perveen S, Khan KM, Choudhary MI Tags: Med Chem Source Type: research

Novel Coupled Molecules from Active Structural Motifs of Synthetic and Natural Origin as Immunosuppressants.
CONCLUSION: Thus compound YR2e can be utilized as a pharmacological agent in the prevention or treatment of immunomodulatory diseases such as tumors, rheumatoid arthritis, ulcerative colitis, organ transplant and other autoimmune disorders. PMID: 30963980 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 9, 2019 Category: Chemistry Authors: Minhas R, Bansal G, Bansal Y Tags: Med Chem Source Type: research

Synthesis and biological evaluation of 5-benzyl-3-pyridyl-1H-1,2,4-triazole derivatives as xanthine oxidase inhibitors.
CONCLUSION: Compound 1h could be a lead compound for further investigation and the present work may provide some insight into the search for more structurally diverse XO inhibitors with topiroxostat as a prototype. PMID: 30963981 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 9, 2019 Category: Chemistry Authors: Li SY, Zhang TJ, Wu QX, Mohamed OK, Zhang Y, Meng FH Tags: Med Chem Source Type: research

Synthesis and Cytotoxicity Evaluation of Novel Indole Derivatives as Potential Anti-Cancer Agents.
CONCLUSION: Meridianins emerged as promising lead structures that need further development to obtain more selective and potent cytotoxic agents. One of these modifications involved the replacement of 2- aminopyrimidinyl ring of meridianins with other heterocyclic rings. Both pyrazolo[1,5-a]pyrimidine and pyrazolo[3,4-b]pyridine rings showed promising cytotoxic activity compared to the five membered 5aminopyrazole. PMID: 30961505 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 8, 2019 Category: Chemistry Authors: Kamel MM, Abdel-Hameid MK, ElNassan HB, El-Khouly EA Tags: Med Chem Source Type: research

Design and Synthesis of New Sulfonamides-Based Flt3 Inhibitors.
Abstract BACKGROUND: Flt3 is an oncogenic kinase involved in different leukemias. It is most prominently associated with acute myeloid leukemia (AML). Flt3-specific inhibitors have shown promising results in interfering with AML. METHODS: The crystallographic structures of two inhibitors complexed within Flt3, namely, quizatrinib and F6M, were used to guide synthesis of new sulfonamide-based Flt3 inhibitors. RESULTS: One of the prepared compounds showed low micromolar anti-Flt3 bioactivity, and interestingly, low micromolar bioactivity against the related oncogenic kinase VEGFR2. PMID: 30931863 [Pub...
Source: Medicinal Chemistry - April 1, 2019 Category: Chemistry Authors: Abutayeh RF, Almaliti J, Taha MO Tags: Med Chem Source Type: research

First example of antiparasitic activity influenced by thermochromism: Leishmanicidal evaluation of 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine metal complexes.
CONCLUSION: Antiproliferative assays and enzymatic tests corroborate the synergetic leishmanicidal effect present in coordination triazolopyrimidine complexes. The changes in coordination sphere derived from thermocromism affect the physical properties as well as the biological efficacy. PMID: 30931864 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 1, 2019 Category: Chemistry Authors: Méndez-Arriaga JM, Oyarzabal I, Martín-Montes Á, García-Rodríguez J, Quirós M, Sánchez-Moreno M Tags: Med Chem Source Type: research

Novel amide derivatives as potent tyrosinase inhibitors; in-vitro, in-vivo antimelanogenic activity and computational studies.
CONCLUSION: Thus, we propose compound 5c a potential candidate to control tyrosinase rooted hyperpigmentation in the future. PMID: 30892163 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - March 18, 2019 Category: Chemistry Authors: Ali A, Ashraf Z, Rafiq M, Kumar A, Jabeen F, Lee G, Nazir F, Ahmed M, Rhee M, Choi EH Tags: Med Chem Source Type: research

Synthesis, biological evaluation and molecular dynamics simulation studies of novel diphenyl ethers.
Abstract A series of novel N-(1-(3-hydroxy-4-phenoxyphenyl)-3-oxo-3-phenylpropyl)acetamides and N-(3(3-hydroxy-4phenoxyphenyl)-3-oxo-1-phenylpropyl) acetamides were designed, synthesized, and evaluated against HepG2, A-549, MCF-7 and Vero cell lines. Among the tested compounds, compound 3d was most active (IC50 13.76 ± 0.43 µM) against A-549 cell line. Compounds 3d and 3g were found to be moderately active with IC50 30.56 ± 1.1 µM and 25.05 ± 0.8 µM respectively against MCF-7 cell line. Induction of antiproliferative activity of compound 3d and 6c was confirmed by AO/EB (acri...
Source: Medicinal Chemistry - March 6, 2019 Category: Chemistry Authors: Khade AB, Kar SS, Thomas AC, Tiwari A, Tiwari M, Vandana KE, Bhat P, Bhat GV, Shenoy GG Tags: Med Chem Source Type: research

Bicycloheptylamine-Doxorubicin Conjugate: Synthesis and Anticancer Activities in σ2 Receptor-Expressing Cell Lines.
CONCLUSION: The conjugation of target bicycloheptylamines with cytotoxic moieties may yield potent and selective molecules for detection and/or treatment of certain cancers. PMID: 30827254 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - March 1, 2019 Category: Chemistry Authors: Alamri MA, Ates-Alagoz Z, Adejare A Tags: Med Chem Source Type: research

Design, Synthesis, and Biological Evaluation of Novel C5-Modified Pyrimidine Ribofuranonucleosides as Potential Antitumor or/and Antiviral Agents.
CONCLUSION: This report describes the total and facile synthesis of modified furanononucleosides of uracil, with alterations on both the sugar and the heterocyclic portions. Compounds 12b, 14 and 18a,c,d showed noticeable antiviral activity against a series of RNA viruses and merit further biological and structural optimization investigations. PMID: 30799795 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - February 24, 2019 Category: Chemistry Authors: Kollatos N, Mitsos C, Manta S, Tzioumaki N, Giannakas C, Alexouli T, Panagiotopoulou A, Schols D, Andrei G, Komioti D Tags: Med Chem Source Type: research

New Copper Compounds with Antiplatelet Aggregation Activity.
CONCLUSION: Schiff base copper(II) complexes, which are attracting increasing interest, could represent a new approach to treat thrombosis by blocking the activity of PolyP with a potential anticoagulant activity and, most importantly, demonstrating no adverse bleeding events. PMID: 30799791 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - February 22, 2019 Category: Chemistry Authors: Flores-Garcia M, Fernández-G JM, Busqueta-Griera C, Gomez E, Hernandez-Ortega S, Lamothe-Flores JCD, Gomez-Vidales V, Mejia-Dominguez AM, Angles-Cano E, de la Pena-Diaz A Tags: Med Chem Source Type: research

Discovery of new Phosphoinositide 3-kinase delta (PI3K δ) inhibitors via virtual screening using crystallography-derived pharmacophore modelling and QSAR analysis.
CONCLUSIONS: Crystallography-based pharmacophores were successfully combined with QSAR analysis for the identification of novel PI3Kδ inhibitors. PMID: 30799792 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - February 22, 2019 Category: Chemistry Authors: Al-Sha Er MA, Al-Aqtash RAA, Taha MO Tags: Med Chem Source Type: research

Discovery and optimization of a series of sulfonamide inverse agonists for the retinoic acid receptor-related receptor- α.
CONCLUSION: The synthetic RORα-selective inverse agonists identified (20, 28) can be utilized as chemical tools to probe the function of RORα in vitro and in vivo. PMID: 30799793 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - February 22, 2019 Category: Chemistry Authors: Doebelin C, He Y, Campbell S, Nuhant P, Kumar N, Koenig M, Garcia-Ordonez R, Chang MR, Roush WR, Lin L, Kahn S, Cameron MD, Griffin PR, Solt LA, Kamenecka TM Tags: Med Chem Source Type: research

Design and synthesis of new substituted pyrazolopyridines with potent antiproliferative activity.
CONCLUSION: Among the new compounds, those possessing the 3-phenylpyrazolo[3,4-c]pyridine scaffold, proved to be worth investigating and the majority of them showed strong cytotoxic activity against all cell lines, with IC50 values ranging from 0.87-4.3 µM. A carboxamidine analogue that resulted from the synthetic procedure, proved to be highly active against the cancer cells and could be considered as a useful lead for further optimization. PMID: 30799794 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - February 22, 2019 Category: Chemistry Authors: Giannouli V, Lougiakis N, Kostakis IK, Pouli N, Marakos P, Skaltsounis AL, Horne DA, Nam S, Gioti K, Tenta R Tags: Med Chem Source Type: research

Chemistry, Alpha-glucosidase and Radical Scavenging Properties of Uranyl(VI) Hydrazide Complexes.
CONCLUSION: Structure function relationship demonstrates that the nature of ligand, position of substituent, electronic and steric effects are significant factors affecting the radical scavenging and enzyme inhibition activities of the compounds. PMID: 30760191 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - February 12, 2019 Category: Chemistry Authors: Akhter P, Ashiq U, Jamal RA, Shaikh Z, Mahroof-Tahir M, Lateef M, Badar R Tags: Med Chem Source Type: research