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Identification of potent aldose reductase inhibitors as antidiabetic (Anti-hyperglycemic) agents using QSAR based virtual Screening, molecular Docking, MD simulation and MMGBSA approaches.
Saudi Pharm J. 2022 Jun;30(6):693-710. doi: 10.1016/j.jsps.2022.04.003. Epub 2022 Apr 7.
Saudi Pharm J. 2022.
PMID: 35812153
Free PMC article.
Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis.
Zaki MEA, Al-Hussain SA, Masand VH, Akasapu S, Bajaj SO, El-Sayed NNE, Ghosh A, Lewaa I.
Zaki MEA, et al. Among authors: lewaa i.
Pharmaceuticals (Basel). 2021 Apr 13;14(4):357. doi: 10.3390/ph14040357.
Pharmaceuticals (Basel). 2021.
PMID: 33924395
Free PMC article.
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QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CLpro Inhibitor: GA-MLR QSAR modeling supported by molecular Docking, molecular dynamics simulation and MMGBSA calculation approaches.
Jawarkar RD, Bakal RL, Zaki MEA, Al-Hussain S, Ghosh A, Gandhi A, Mukerjee N, Samad A, Masand VH, Lewaa I.
Jawarkar RD, et al. Among authors: lewaa i.
Arab J Chem. 2022 Jan;15(1):103499. doi: 10.1016/j.arabjc.2021.103499. Epub 2021 Oct 19.
Arab J Chem. 2022.
PMID: 34909066
Free PMC article.
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QSAR and Pharmacophore Modeling of Nitrogen Heterocycles as Potent Human N-Myristoyltransferase (Hs-NMT) Inhibitors.
Zaki MEA, Al-Hussain SA, Masand VH, Akasapu S, Lewaa I.
Zaki MEA, et al. Among authors: lewaa i.
Molecules. 2021 Mar 24;26(7):1834. doi: 10.3390/molecules26071834.
Molecules. 2021.
PMID: 33805223
Free PMC article.
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Identification of concealed structural alerts using QSTR modeling for Pseudokirchneriella subcapitata.
Masand VH, Zaki MEA, Al-Hussain SA, Ghorbal AB, Akasapu S, Lewaa I, Ghosh A, Jawarkar RD.
Masand VH, et al. Among authors: lewaa i.
Aquat Toxicol. 2021 Oct;239:105962. doi: 10.1016/j.aquatox.2021.105962. Epub 2021 Sep 8.
Aquat Toxicol. 2021.
PMID: 34525418
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