Journal ArticleDOI
Design, Synthesis, In Vitro Antimicrobial, Antioxidant Evaluation, and Molecular Docking Study of Novel Benzimidazole and Benzoxazole Derivatives
Bharat B. Kashid,A. A. Ghanwat,Vijay M. Khedkar,Balasaheb B. Dongare,Mubarak H. Shaikh,Prathmesh P. Deshpande,Yogesh B. Wakchaure +6 more
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This article is published in Journal of Heterocyclic Chemistry.The article was published on 2019-03-01. It has received 16 citations till now. The article focuses on the topics: Benzoxazole & Benzimidazole.read more
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Evaluation of Activity of Some 2,5-Disubstituted Benzoxazole Derivatives against Acetylcholinesterase, Butyrylcholinesterase and Tyrosinase: ADME Prediction, DFT and Comparative Molecular Docking Studies
TL;DR: In this article, p-tert-butyl at position 2 and acetamide bridged 4-substituted piperazine/piperidine at position 5 bearing benzoxazole derivatives were evaluated for their in vitro inhibitory activi...
Journal ArticleDOI
Synthesis of novel of 2, 5-disubstituted 1, 3, 4- oxadiazole derivatives and their in vitro anti-inflammatory, anti-oxidant evaluation, and molecular docking study.
Bharat B. Kashid,P. H. Salunkhe,Balasaheb B. Dongare,Kishor R. More,Vijay M. Khedkar,A. A. Ghanwat +5 more
TL;DR: Molecular docking study on the crucial anti-inflammatory target-cyclooxygenase-2 (COX-2) revealed the ability of the scaffold to correctly recognize the active site and achieve significant bonded and non-bonded interactions with key residues therein.
Journal ArticleDOI
Synthesis and molecular docking study of pyrazole clubbed oxazole as antibacterial agents
TL;DR: A simple synthetic protocol for the preparation of novel 3-(3-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-arylisoxazoles was developed and molecular docking on DNA gyrase subunit b could shed some light on the mechanism of action which can serve as a guide for lead optimization.
Journal ArticleDOI
Antioxidant and tyrosinase docking studies of heterocyclic sulfide derivatives containing a thymol moiety
Mia H. Havasi,Andrew J. Ressler,Eden L. Parks,Alexander H. Cocolas,Ashton Weaver,Navindra P. Seeram,Geneive E. Henry +6 more
TL;DR: In this article, 14 heterocyclic sulfide derivatives (4, 17) containing a thymol moiety and oxadiazole, triazole, oxazole and thiazole were synthesized in three steps.
References
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
TL;DR: Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described in this article, where the rule of 5 is used to predict poor absorption or permeability when there are more than 5 H-bond donors, 10 Hbond acceptors, and the calculated Log P (CLogP) is greater than 5 (or MlogP > 415).
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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein-Ligand Complexes
Richard A. Friesner,Robert B. Murphy,Matthew P. Repasky,Leah L. Frye,Jeremy R. Greenwood,Thomas A. Halgren,Paul C. Sanschagrin,Daniel T. Mainz +7 more
TL;DR: Enrichment results demonstrate the importance of the novel XP molecular recognition and water scoring in separating active and inactive ligands and avoiding false positives.
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Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of Drug transport properties
TL;DR: The method, termed topological PSA (TPSA), provides results which are practically identical with the 3D PSA, while the computation speed is 2-3 orders of magnitude faster and may be used for fast bioavailability screening of virtual libraries having millions of molecules.
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Rate-limited steps of human oral absorption and QSAR studies.
Yuan H. Zhao,Michael H. Abraham,Joelle Le,Anne Hersey,Christopher N. Luscombe,Gordon Beck,Brad Sherborne,Ian Cooper +7 more
TL;DR: A nonlinear absorption model derived from first-order kinetics has been developed to identify the relationship between percentage of drug absorption and molecular descriptors and good relationships were found between absorption and Abraham descriptors or ClogP.
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Exploiting bacterial DNA gyrase as a drug target: current state and perspectives.
TL;DR: Known gyrase-specific drugs and toxins are reviewed and the prospects for developing new antibacterials targeted to this enzyme are assessed.