Xanthone: A Promising Antimycobacterial Scaffold.
CONCLUSION: Comprehendible data and information are afforded by this review and it would certainly provide scientists with new thoughts and means which will be conducive to design and develop new drugs with excellent anti-TB activity through exploration of xanthone scaffold. PMID: 32560609 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 19, 2020 Category: Chemistry Authors: Elsaman T, Mohamed MS, Eltayib EM, Abdalla AE, Mohamed MA Tags: Med Chem Source Type: research

Spiro Heterocyclic Compounds as Potential Anti-Alzheimer agents (Part 2): their Metal Chelation Capacity, POM Analyses and DFT Studies.
CONCLUSION: The screening of spirocompounds (1-6) against cholinesterases revealed that some of them show considerable potential to inhibit AChE and BChE. Herein we propose that the spiro molecules after further derivatization could serve interesting AD inhibitor drugs. PMID: 32520690 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 10, 2020 Category: Chemistry Authors: Hadda TB, Deniz FSS, Orhan IE, Zgou H, Rauf A, Mabkhot YN, Bennani B, Emam DR, Kheder NA, Asayari A, Bin Muhsinah A, Maalik A Tags: Med Chem Source Type: research

Design and Synthesis of arylnaphthalene lignan lactones derivatives as Potent Topoisomerase Inhibitors.
CONCLUSION: This work indicates that arylnaphthalene lignan lactones derivatives represent a novel type of Topo IIα inhibitory scaffold for developing new antitumor chemotherapeutic agents. PMID: 32520691 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 10, 2020 Category: Chemistry Authors: Chen W, Feng Z, Hu D, Meng J Tags: Med Chem Source Type: research

Development of Novel Rhodanine Analogs as Anticancer Agents: Design, Synthesis, Evaluation and CoMSIA Study.
CONCLUSION: Based on the information derived from CoMSIA contour plots, some key features for increasing the activity of compounds have been identified and have been used to design new anti-cancer agents. The present developed CoMSIA model displayed good external predictability r2pred of 0.841 and good statistical robustness. PMID: 32520692 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 10, 2020 Category: Chemistry Authors: Uma Krithika, Prabitha P, Mandal SP, Yuvaraj S, Priya D, Wadhwani AD, Kumar BRP Tags: Med Chem Source Type: research

Chalcones: As potent α-amylase enzyme inhibitors; synthesis, in vitro, and in silico studies.
CONCLUSION: Chalcone derivatives (1-17) were synthesized, characterized, and evaluated for their α-amylase inhibition. SAR revealed that electron donating groups in the phenyl ring have more influence on enzyme inhibition. However, to insight the participation of different substituents in the chalcones on the binding interactions with the α-amylase enzyme, in silico (computer simulation) molecular modeling analyses were carried out. PMID: 32525781 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 10, 2020 Category: Chemistry Authors: Ali M, Khan M, Zaman K, Wadood A, Iqbal M, Alam A, Shah S, Ashfaq Ur Rehman, Yousaf M, Rafique R, Khan KM Tags: Med Chem Source Type: research

Pyrazole derivatives of medically relevant phenolic acids: insight into antioxidative and anti-LOX activity.
CONCLUSION: In this research, protocatechuic and vanillic acid pyrazole derivatives have been obtained for the first time. In vitro antioxidative assay suggests that pyrazole derivate of protocatechuic acid is a powerful radical scavenger, while anti-LOX assay indicates a pyrazole derivative with 4-hydroxyphenyl moiety. PMID: 32484771 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - June 2, 2020 Category: Chemistry Authors: Milovanović V, Petrović ZD, Novaković S, Bogdanović GA, Simijonović D, Mladenović M, Branković J, Petrović VP Tags: Med Chem Source Type: research

Synthesis of Novel 1,2,3-Triazole Derivatives of Isocoumarins and 3,4-Dihydroisocoumarin with Potential Antiplasmodial Activity In Vitro.
Abstract BACKGROUND: Malaria greatly affects the world health, having caused more than 228 million cases only in 2018. The emergence of drug resistance is one of the main problems in its treatment, demonstrating the urge for the development of new antimalarial drugs. OBJECTIVE: Synthesis and in vitro antiplasmodial evaluation of triazole compounds derived from isocoumarins and a 3,4- dihydroisocoumarin. METHOD: The compounds were synthesized in 4 to 6-step reactions with the formation of the triazole ring via the Copper(I)-catalyzed 1,3-dipolar cycloaddition between isocoumarin or 3,4-dihydroisocoumarin ...
Source: Medicinal Chemistry - June 2, 2020 Category: Chemistry Authors: da Silva Santos L, de Carvalho MFL, de Souza Pinto AC, da Fonseca AL, Dias Lopes JC, de Pilla Varotti F, de Freitas RP, Alves RB Tags: Med Chem Source Type: research

Synthesis and anticancer activity of thiadiazole containing thiourea, benzothiazole and imidazo[2,1-b][1,3,4]thiadiazole scaffolds.
CONCLUSION: Compound 4b and 5b showed effective inhibition equivalent to Letrozole. These preliminary biological screening studies have given positive anticancer activity for these new classes of derivatives. An additional research study like the mechanism of action of the anticancer activity of this new class of compounds is necessary. These groundwork studies illuminate a future pathway for research of this class of compounds enabling the discovery of potent antitumor agents. PMID: 32427086 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - May 18, 2020 Category: Chemistry Authors: Avvaru SP, Noolvi MN, More UA, Chakraborty S, Dash A, Aminabhavi TM, Narayan KP, Sutariya V Tags: Med Chem Source Type: research

Synthesis of thiazolyl-N-phenylmorpholine derivatives and their biological activities.
CONCLUSION: We have succeeded to synthesize a series of Nphenylmorpholine derivatives pendant to thiazole moiety as antitumor agents. PMID: 32416682 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - May 16, 2020 Category: Chemistry Authors: Al-Soliemy AM, Farghaly TA, Abbas EMH, Shaaban MR, Zayed MEM, El-Naggar TBA Tags: Med Chem Source Type: research

Novel Aminopyrazole Tagged Hydrazones as Anti-Tubercular Agents: Synthesis and Molecular Docking Studies.
CONCLUSION: Three compounds 5a5, 5b5 and 5b7 were found to be most potent among the series of compounds. Docking studies of compounds explained the presence of hydrogen bonding and π-π stacking interactions with InhA. Further synthesis of more such derivatives with optimized groups would produce compounds with more potent anti-tubercular activity. PMID: 32407282 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - May 13, 2020 Category: Chemistry Authors: Padmini T, Bhikshapathi D, Suresh K, Kulkarni R, Kamal BR Tags: Med Chem Source Type: research

Synthesis and Erythroid Induction Activity of New Thiourea Derivatives.
CONCLUSION: This study signifies that, the compounds reported here may serve as the starting point for the designing and development of new fetal hemoglobin inducers for the treatment of β-hemoglobinopathies. PMID: 32407283 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - May 13, 2020 Category: Chemistry Authors: Siddiqui H, Shafi S, Ali H, Musharraf SG Tags: Med Chem Source Type: research

Synthesis, Anticancer and Antibacterial Studies of Benzylidene Bearing 5-substituted and 3,5-disubstituted-2,4-Thiazolidinedione Derivatives.
CONCLUSION: Attachment of heterocyclic rings containing nitrogen as the hetero atom improves the anticancer and antimicrobial potential. Attachment of electronegative element like halogens can also enhance the antimicrobial activity. Further structure modifications may lead to the development of more potent 2,4-TZD leads that can be evaluated for further advanced studies. PMID: 32394843 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - May 11, 2020 Category: Chemistry Authors: Sethi NS, Prasad DN, Singh RK Tags: Med Chem Source Type: research

Synthesis and Cytotoxic Activity of Novel Mono- and Bis-Indole Derivatives: Analogues of Marine Alkaloid Nortopsentin.
CONCLUSION: Marine-derived bis-indole alkaloids (nortopsentins) have emerged as a new class of indole-based antitumor agents. The design of new analogues involved several modifications in order to obtain more selective and potent cytotoxic agents. Indole derivatives bearing a pyridine core displayed more potent cytotoxic activity than those containing pyrido[2,3- d]pyrimidin-4(1H)-one moiety. PMID: 32386499 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - May 9, 2020 Category: Chemistry Authors: Kamel MM, Abdel-Hameid MK, El-Nassan HB, El-Khouly EA Tags: Med Chem Source Type: research

Curcumin-based antioxidant and glycohydrolase inhibitor compounds: Synthesis and in vitro appraisal of the dual activity against diabetes.
CONCLUSION: These antioxidant inhibitors may be potential anti-diabetic drugs, not only to reduce glycemic index but also to limit the activity of the major reactive oxygen species (ROS) producing pathways. PMID: 32370719 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - May 5, 2020 Category: Chemistry Authors: Esmaeili S, Ghobadi N, Nazari D, Pourhossein A, Rasouli H, Adibi H, Khodarahmi R Tags: Med Chem Source Type: research

Structure-Based Virtual Screening of New Benzoic Acid Derivatives as Trypanosoma cruzi Trans-sialidase Inhibitors.
ueda-Torres B, Rivera G Abstract BACKGROUND: Chagas disease, caused by the parasite Trypanosoma cruzi represents a worldwide epidemiological, economic, and social problem. In the last decades, the trans-sialidase enzyme of Trypanosoma cruzi has been considered an attractive target for the development of new agents with potential trypanocidal activity. OBJECTIVE: In this work, the aim was find new potential non-sugar trans-sialidase inhibitors using benzoic acid as a scaffold. METHOD: A structure-based virtual screening of the ZINC15 database was carried out. Additionally, the enzyme and trypanocidal acti...
Source: Medicinal Chemistry - May 5, 2020 Category: Chemistry Authors: Vázquez-Jiménez LK, Paz-González AD, Juárez-Saldivar A, Uhrig ML, Agusti R, Reyes-Arellano A, Nogueda-Torres B, Rivera G Tags: Med Chem Source Type: research

DFT Studies of Distinct Anilines with p-Hydroxycinnamic Acids for Antioxidant Profile .
CONCLUSION: Studies revealed that complex with p-nitroaniline contribute to greater acceptor and donor power responsible for antioxidant power. These higher powers suggest the best antiradicals to trap free radicals. PMID: 32370721 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - May 5, 2020 Category: Chemistry Authors: Kumar CRS, Jha A, Deepthi S Tags: Med Chem Source Type: research

The Coronavirus Epidemic.
PMID: 32329420 [PubMed - in process] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 26, 2020 Category: Chemistry Authors: Hilgeroth A Tags: Med Chem Source Type: research

Synthesis, Molecular Docking Studies and Antibacterial Activities of Novel Monocationic Indole-benzimidazole Derivatives.
CONCLUSION: This study mainly includes the design, synthesis and optimization of indole-benzimidazole-amidine derivatives. Docking studies confirmed our results, since our most potent hit compound 36 created the necessary interactions between two chains of MRSA-PK. Further optimization can be considered to increase drug ability. PMID: 32310051 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 19, 2020 Category: Chemistry Authors: Ates-Alagoz Z, Kisla MM, Goker H, Yildiz S Tags: Med Chem Source Type: research

Novel Conjugated Quinazolinone-Based Hydroxamic Acids: Design, Synthesis and Biological Evaluation.
CONCLUSION: The resesrch results suggest that some hydroxamic acids could emerge for further evaluation and the results are well served as basics for further design of more potent HDAC inhibitors and antitumor agents. PMID: 32310052 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 19, 2020 Category: Chemistry Authors: Vu TK, Thanh NT, Minh NV, Linh NH, Thao NTP, Nguyen TTB, Hien DT, Chinh LV, Duc TH, Anh LD, Hai PT Tags: Med Chem Source Type: research

Denouementof Chemicals on Amyotrophic Lateral Sclerosis: Is Green Chemistry the Answer.
Abstract Medicinal Chemistry has played a critical role in evolving new products, resources and processes whichinexorably correspond to our high standards of living. Unfortunately, this has also caused deterioration of human health and threats to the global environment, even deaths when highly exposed to certain chemicals, whether due to improper use, mishandling or disposal. There are chemicals, which apart from being carcinogens, endocrine disruptors or neurotoxins, are also responsible for climate change and ozone depletion. Certain chemicals are known to cause neurotoxicity and are having tendencies to damage ...
Source: Medicinal Chemistry - April 13, 2020 Category: Chemistry Authors: Fayaz F, Pottoo FH, Shafi S, Wani MA, Wakode S, Sharma A Tags: Med Chem Source Type: research

Synthesis and Antimicrobial Activity of Novel 1, 2, 4-Triazolopyrimidofuro- quinazolinones from Natural Furochromones (Visnagenone and Khellinone).
CONCLUSION: 1, 2, 4-triazolopyrimidofuroquinazolin-5-one derivatives (10a-f, 8a-b, 7a-b and 6a-d) showed the most efficient antimicrobial activities compared with the cefotaxime sodium and nystatin as standard drugs. PMID: 32250227 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 6, 2020 Category: Chemistry Authors: Abu-Hashem AA, Hussein HAR, Aly AS Tags: Med Chem Source Type: research

The interaction of Schistosoma japonicum glutathione transferase with Cibacron blue 3GA and its fragments.
CONCLUSION: The results of the present study might be useful in future drug design and development efforts towards SjGST. PMID: 32242785 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 2, 2020 Category: Chemistry Authors: Platis M, Vlachakis D, Foudah AI, Muharram MM, Alqarni MH, Papageorgiou AC, Labrou NE Tags: Med Chem Source Type: research

2,4-Thiazolidinedione as precursor to the synthesis of compounds with antiglioma activities in C6 and GL261 cells.
CONCLUSION: The compounds were not cytotoxic in astrocyte culture, demonstrating selectivity for malignant cells. Changes in both rings are important for antiglioma activity in the cell lines tested. TZD 4CI had the best antiglioma activity. PMID: 32242786 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 2, 2020 Category: Chemistry Authors: de Vasconcelos A, Boeira AJZ, Drawanz BB, Pedra NS, Bona NP, Stefanello FM, Cunico W Tags: Med Chem Source Type: research

Synthesis and antioxidant activity of new selenium-containing quinolines.
CONCLUSION: According to the obtained results 7-chloro-N(arylselanyl)quinolin-4-amines 5 were synthesized in good yields by the reaction of 4,7-dichloroquinoline with arylselanyl-amines and tolerates different substituents in the arylselanyl moiety. The tested compounds presented significant antioxidant potential in the tests of inhibition of DPPH, ABTS+ and NO radicals, as well as in the FRAP and superoxide dismutase-like activity assays (SOD-Like). PMID: 32242787 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 2, 2020 Category: Chemistry Authors: Bocchini B, Goldani B, Sousa FSS, Birmann PT, Brüning CA, Lenardão EJ, Santi C, Savegnago L, Alves D Tags: Med Chem Source Type: research

Synthesis of new Enrofloxacin Derivatives as potential antibiofilm drugs against Staphylococcus aureus and Klebsiella pneumoniae.
CONCLUSION: These compounds can be used alone or with FDA approved drugs to overcome biofilm related K. pneumoniae and S. aureus infections. PMID: 32238140 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - April 2, 2020 Category: Chemistry Authors: Siddiqui H, Haniffa HM, Ahmed A, Choudhary MI Tags: Med Chem Source Type: research

Synthesis, Molecular Modeling of Novel Substituted Pyridazinones and Their Vasorelaxant activities.
Abstract BACKGROUND: Hypertension, one of the most common cardiovascular diseases that can cause coronary disease, stroke, myocardial infarction and sudden death, it is the major contributor to cardiac failure as well as renal insufficiency. OBJECTIVES: As there are many cardio-active pyridazinone-base derivatives in clinical use, therefore, it we aimed to synthesize a new series of pyridazin-3-ones and evaluate their vasorelaxant activity. METHODS: The new series of synthesized compounds were carried out first by synthesis of 6-flouroarylpyridazinones by cyclization of 3-(4-flourobenzoyl) propionic acid...
Source: Medicinal Chemistry - March 27, 2020 Category: Chemistry Authors: Ismail M, Soliman D, Elmoniem MHA, Jaleel GARA Tags: Med Chem Source Type: research

Synthesis and structure-activity relationship of aminoarylthiazole derivatives as potential potentiators of the chloride transport defect in cystic fibrosis.
CONCLUSION: Two compounds 2 and 13 appear to be promising molecules and could be used for the future development of potentiators of the chloride transport defect in cystic fibrosis. PMID: 32141420 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - March 5, 2020 Category: Chemistry Authors: Liessi N, Pesce E, Salis A, Damonte G, Tasso B, Cichero E, Pedemonte N, Millo E Tags: Med Chem Source Type: research

Synthesis, Molecular Docking and Biological Evaluation of Novel Flavone Derivatives as Potential Anticancer Agents Targeting Akt.
CONCLUSION: The synthesized flavone derivatives and particularly compound 3b exhibited promising anticancer activity through Akt inhibition. PMID: 32141421 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - March 5, 2020 Category: Chemistry Authors: Abosalem H, Gibriel A, Al-Awady M, Mandour A Tags: Med Chem Source Type: research

Molecular Docking and Dynamics Simulation Analysis of Thymoquinone and Thymol Compounds from Nigella sativa L. that Inhibits Cag A and Vac A Oncoprotein of Helicobacter pylori: Probable Treatment of H. pylori Infections.
CONCLUSION: The computational approaches suggested that thymoquinone and thymol may play an effective pharmacological role to treat H. pylori infection. Hence, it could be summarized that the ligands thymoquinone and thymol bound and interacted well with the proteins Cag A and Vac A as compared to the ligand MTZ. Our study showed that all lead compounds had good interaction with Cag A and Vac A proteins and suggested them to be useful target to inhibit H. pylori infection. PMID: 32116195 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - March 1, 2020 Category: Chemistry Authors: Tabassum H, Ahmad IZ Tags: Med Chem Source Type: research

Current Insights of Inhibitors of p38 Mitogen-Activated Protein Kinase in Inflammation.
CONCLUSION: Development of successful selective p38MAPK inhibitors in inflammatory diseases are in progress despite of all challenges. It was speculated that p38MAPK also plays an important role in treating diseases such as neuroinflammation, arterial inflammation, vascular inflammation, cancer and so on which are posing the world with treatment challenges. In this review, clinical trials of drugs are discussed related to inflammatory and its related diseases. Research is in progress to design and develop novel p38MAPK inhibitors with minimal side effects. PMID: 32106802 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - February 27, 2020 Category: Chemistry Authors: Awasthi A, Raju MB, Rahman MA Tags: Med Chem Source Type: research

The Valuable Impacts of Halophytic Genus Suaeda; Nutritional, Chemical, and Biological Values.
CONCLUSION: The study summarizes the uses of Suaeda plants as a remedy for various ailments due to their contents from the polyphenols and flavonoids. The comparatively large amounts of fixed oils, minerals, and vitamins in Suaeda plants have also made them potential renewable source for foods. PMID: 32091344 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - February 23, 2020 Category: Chemistry Authors: Mohammed HA Tags: Med Chem Source Type: research

Phytochemical screening, cytotoxicity and anti-inflammatory activities of the leaf extracts from Lawsonia inermis of Indian origin to explore its potential for medicinal uses.
CONCLUSION: The phytochemical, cytotoxicity and anti-inflammatory studies indicating the potential of leaves of the plant to provide a way further for their use in medicine. Fraxetin 1(3H)-isobenzofuranone structures were confirmed in fractions of CHCl3 (70%)/ MeOH (30%) extract as observed as a potent constituents. Some leaf extracts have potential cytotoxic activity on vero cells. Reducing the chloroform concentration during extraction decreases the cytotoxic effect on the cells.The cytotoxicity studies indicates the presence of cytotoxic compounds in some of these extracts, warranting research for fabrication of suitabl...
Source: Medicinal Chemistry - February 20, 2020 Category: Chemistry Authors: Manuja A, Rathore N, Chaudhary S, Kumar B Tags: Med Chem Source Type: research

Herbal Medicine for Glioblastoma:Current and Future Prospects.
CONCLUSION: Preclinical data available in the literature suggest that phytochemicals hold immense potential to be translated into treatment modalities. However, further clinical studies with conclusive results are required to implement phytochemicals in treatment modalities. PMID: 32000653 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - January 29, 2020 Category: Chemistry Authors: Khan I, Mahfooz S, Hatiboglu MA Tags: Med Chem Source Type: research

In silico studies on the interaction between bioactive ligands and DPP-IV: insights on potential candidates for the treatment of type 2 diabetes mellitus.
CONCLUSIONS: Therefore, from this study it is possible to propose molecular modifications of these DPP-IV inhibitors in order to improve their potential to treat type 2 diabetes. PMID: 31995015 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - January 29, 2020 Category: Chemistry Authors: Martins MCMR, Pantaleao SQ, de Oliveira Almeida M, Weber KC, Honorio KM Tags: Med Chem Source Type: research

Elucidating Molecular Interactions of Ten Natural Compounds Targeting E6 HPV High Risk Oncoproteins Using Microsecond Molecular Dynamics Simulations.
CONCLUSIONS: Our results suggest that crocetin, ergosterol peroxide and κ-carrageenan natural products binds strongly to both HPV-16 and HPV-18 and could potentially serve as a scaffolding for further drug development. PMID: 31995016 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - January 29, 2020 Category: Chemistry Authors: Meza-Menchaca T, Lizano-Soberón M, Trigos A, Zepeda RC, Medina ME, Galindo-Murillo R Tags: Med Chem Source Type: research

Synthesis, antitrypanosomal and antimycobacterial activities of coumarinic N-acylhydrazonic derivatives.
CONCLUSION: These compound acting as multitarget could be good leads for the development of new trypanocidal and bactericidal agents. PMID: 31965946 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - January 20, 2020 Category: Chemistry Authors: Capelini C, Câmara VRF, Villar JDF, Barbosa JMC, Salomão K, de Castro SL, Junior PAS, Murta SMF, Couto TB, S Lourenço MC, Wardell JL, Low JN, da Silva EF, Carvalho SA Tags: Med Chem Source Type: research

A comprehension into target binding and spatial fingerprints of noscapinoid analogues as inhibitors of tubulin.
CONCLUSION: The generated spatial fingerprints of noscapinoids would be used for further pharmacophoric amendments of noscapine analogues to design and develop novel potent noscapine based anti-cancer agents.The present molecular modeling study will be helpful to medicinal chemist in understanding the structural features of noscapinoids for further designing and synthesis of target specific safer inhibitors of tubulin that may enter to drug development pipeline. PMID: 31951171 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - January 17, 2020 Category: Chemistry Authors: Mandavi S, Bhatt R, Verma SK, Banjare L, Dubey A, Thareja S, Jain AK Tags: Med Chem Source Type: research

The Introduction of Hydrazone, Hydrazide or Azepane Moieties to the Triterpenoid Core Enhances an Activity Against M. tuberculosis.
CONCLUSIONS: It was revealed that conjugation of lupanes with INH at C3 is more effective than at C28 and lupane skeleton is preferable among oleanane and ursane types. The replacement of native hexacarbocyclic A ring to seven-member azepane ring is favorably for inhibition of both MTB H37RV and SDR-strains. These data could possibly mean that the antitubercular activity against INH-resistant strains (INH-R) came from both triterpenoid and isoniazid parts of the hybrid molecules. Azepanobetulin showed the highest activity against both INH-R strains in comparison with other triterpenoids and INH. Thus, the introduction of h...
Source: Medicinal Chemistry - January 15, 2020 Category: Chemistry Authors: Kazakova OB, Medvedeva NI, Smirnova IE, Lopatina TV, Veselovsky AV Tags: Med Chem Source Type: research

Prospects for discovering the secondary metabolites of Cordyceps sensu lato by the integrated strategy.
CONCLUSION: It has been concluded that computer-aided drug design techniques could influence the multiple target-focused drug design, because each metabolite of Cordyceps has shown significant activities for the various diseases with very few or no side effects. PMID: 31880251 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - December 27, 2019 Category: Chemistry Authors: Bibi S, Wang YB, Tang DX, Kamal MA, Yu H Tags: Med Chem Source Type: research

Design, synthesis and biological evaluation of 4-amino substituted 2H-chromen-2-one derivatives as an NEDD8 activating enzyme inhibitor in pancreatic cancer cells.
CONCLUSION: Based on these results, we found that compound 21 inhibited NAE activity in an ATP-dependent manner in enzyme-based system, induced apoptosis in BxPC-3 cells and synergized with bortezomib on BxPC-3 cell growth inhibition. Additionally, it had low toxicity with reasonable Log P value and water solubility. PMID: 31880252 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - December 27, 2019 Category: Chemistry Authors: Zhu L, Lu P, Gong L, Lu C, Li M, Wang Y Tags: Med Chem Source Type: research

Antidiabetic Activity of Dihydropyrimidine Scaffolds and Structural Insight by Single Crystal X-ray Studies.
Abstract BACKGROUND: This research project is designed to identify the anti-diabetic effects of the newly synthesized compounds to conclude the perspective of consuming one or more of these new synthetic compounds for diabetes management. INTRODUCTION: A series of dihydropyrimidine (DHPM) derivative bearing electron releasing and electron withdrawing substituent's on phenyl ring (a-j) were synthesized and screened for anti-hyperglycemic(anti-diabetic) activity on streptozotocin (STZ) induced diabetic rat model. The newly synthesized compounds were characterized by using FT-IR, melting point, 1H and 13C NMR an...
Source: Medicinal Chemistry - December 27, 2019 Category: Chemistry Authors: Bairagi KM, Younis NS, Emeka PM, Sangtani E, Gonnade RG, Venugopala KN, Alwassil OI, Khalil HE, Nayak SK Tags: Med Chem Source Type: research

Preliminary anti-Coxsackie activity of novel 1-[4-(5,6-dimethyl(H)-1H(2H)-benzotriazol-1(2)-yl)phenyl]-3-alkyl(aryl)ureas.
CONCLUSION: Taken together these results point towards a selective activity against CVB-5, an important human pathogen that causes both acute and chronic diseases in infants, young children, and immunocompromised patients. PMID: 31878859 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - December 26, 2019 Category: Chemistry Authors: Piras S, Corona P, Ibba R, Riu F, Murineddu G, Sanna G, Madeddu S, Delogu I, Loddo R, Carta A Tags: Med Chem Source Type: research

Chemical properties and therapeutic potential of citral, a monoterpene isolated from lemongrass.
CONCLUSIONS: Citral is a potent biomolecule with various important biological activities and therapeutic implications. Strategies are required to increase the stability of citral which could increase its applications. PMID: 31880247 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - December 26, 2019 Category: Chemistry Authors: Sharma S, Gupta J, Habib S, Sahu D Tags: Med Chem Source Type: research

Synthesis and evaluation of 5-imino-4-thioxoimidazolidin-2-one derivatives as antibacterial and antifungal agents.
CONCLUSION: 5-Imino-4-thioxoimidazolidin-2-ones were obtained in 77-90% yields with excellent purity. The antibacterial and antifungal activities suggest that some of the imidazole derivatives possess significant antimicrobial activity against B. subtilis, K. pneumonia and C. albicans and moderate activity against S. aureus. PMID: 31880248 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - December 26, 2019 Category: Chemistry Authors: Abbas SY, El-Sharief MAMS, Al-Harbi RAK, El-Gammal EW, El-Sharief AMS Tags: Med Chem Source Type: research

Novel Series of Benzothiazole-Based Pyrazolidinediones Targeting PPAR γ. In Silico Studies, Synthesis and In Vivo Anti-Diabetic Activity.
CONCLUSION: Among the tested compounds, N-(6-chloro-5-methylbenzo[d]thiazol-2-yl-4-(4((3,5-dioxopyrazolidin-4-ylidene)methyl)phenoxy)butanamide 5b was found to be the most potent compound and provided valuable insights to further develop novel hybrids as anti-hyperglycemic agents. PMID: 31880249 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - December 26, 2019 Category: Chemistry Authors: Haroun M Tags: Med Chem Source Type: research

Synthesis and 4D-QSAR Studies of Alanine Hydroxamic Acid Derivatives as Aminopeptidase N Inhibitors.
CONCLUSION: Newly synthesized compounds exerted acceptable anticancer activity and further investigation on current scaffold would be beneficial. PMID: 31880250 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - December 26, 2019 Category: Chemistry Authors: Gao M, Lv QL, Zhang HP, Tu GG Tags: Med Chem Source Type: research

Molecular Docking studies reveals Rhein from rhubarb (Rheum rhabarbarum) as a putative inhibitor of ATP-binding Cassette Super Family G member 2.
CONCLUSION: Our computer-based study systematically selected natural lead compound, which could be effective in inhibiting ATP-binding cassette super family G2 and may be helpful in reversing the effect of multidrug resistance in order to increase the effectiveness of chemotherapy in cancer treatment. PMID: 31854281 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - December 19, 2019 Category: Chemistry Authors: Khan MS, Mehmood B, Yousafi Q, Bibi S, Fazal S, Saleem S, Sajid MW, Ihsan A, Azhar M, Kamal MA Tags: Med Chem Source Type: research

Synthesized 2-Trifluoromethylquinazolines and Quinazolinones Protect BV2 and N2a Cells against LPS- and H2O2-induced Cytotoxicity.
CONCLUSION: Compounds 5 and 7 were able to protect the BV2 and N2a cells against LPS and H2O2 toxicity, respectively, at a low concentration (5 μg/mL). Compounds 6-8 showed potent reduction of NO production in BV2 cells. PMID: 31849289 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - December 17, 2019 Category: Chemistry Authors: Nallathamby N, Phan CW, Sova M, Saso L, Sabaratnam V Tags: Med Chem Source Type: research

Benzazole substituted iminocoumarins as potential antioxidants with antiproliferative activity.
CONCLUSION: Unsubstituted benzimidazole derivatives bearing hydroxyl group on iminocoumarine nuclei exhibited the most prominent antioxidant potential in ABTS assay (3b; 40.5 ± 0.01). The most significant and selective antiproliferative activity was displayed by compounds 4d and 6b (0.059 µM; 0.17 ± 0.09, respectevly), which were chosen as lead compounds for further optimization and rational design to obtain ever more active and selective antiproliferative agents. PMID: 31849290 [PubMed - as supplied by publisher] (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - December 17, 2019 Category: Chemistry Authors: Perin N, Cindrić M, Vervaeke P, Liekens S, Mašek T, Starčević K, Hranjec M Tags: Med Chem Source Type: research

Microwave Assisted Synthesis And Molecular Docking Studies Of Some 4 - (3h)-Quinazolinone Derivatives As Inhibitors Of Human Gamma-Aminobutyric Acid Receptor, The Gaba (A)R-Beta3 Homopentamer.
CONCLUSION: The Microwave irradiation for synthesis of the title compounds offers reduction in reaction time, operation simplicity, cleaner reaction, easy work up and improved yields. The procedure clearly highlights the advantages of Green Chemistry. The data reported in this article may be a helpful guide for the medicinal chemists who are working in this area. The Protein-Ligand interaction plays a significant role in structural based drug designing. In the Present work we have docked the ligand, 2, 3-disubstituted quinazolinone with the proteins that are used as the target for GABA-A receptor. PMID: 31840612 [PubM...
Source: Medicinal Chemistry - December 16, 2019 Category: Chemistry Authors: Devidas AR, Ranawat MS Tags: Med Chem Source Type: research