Molecular Docking and QSAR Study of 2-Benzoxazolinone, Quinazoline and Diazocoumarin Derivatives as Anti-HIV-1 Agents

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Faghihi Kamyar; Safakish Mahdieh; ZARGHI AFSHIN

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Journal Paper

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Journal: Iranian Journal of Pharmaceutical Research Year:2019 | Volume:18 | Issue:3 Page(s): 1253-1263

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Information Journal Paper

Title

Molecular Docking and QSAR Study of 2-Benzoxazolinone, Quinazoline and Diazocoumarin Derivatives as Anti-HIV-1 Agents

Author(s)

Faghihi Kamyar | Safakish Mahdieh | ZARGHI AFSHIN | Issue Writer Certificate

Keywords

Anti-HIV

Docking

QSAR

Multiple linear regressions

Stepwise

Abstract

A series of 2-benzoxazolinone, diazocoumarin and quinazoline derivatives have been shown to inhibit HIV replication in cell culture. To understand the pharmacophore properties of selected molecules and design new Anti-HIV agents, quantitative structure– activity relationship (QSAR) study was developed using a descriptor selection approach based on the Stepwise method. Multiple linear regression method was applied to relate the Anti-HIV activities of dataset molecules to the selected descriptors. Obtained QSAR model was statistically significant with correlation coefficient R2 of 0. 84 and leave one out coefficient Q2 of 0. 73. The model was validated by test set molecules giving satisfactory prediction value (R2 test) of 0. 79. Molecules also were docked on HIV integrase enzyme and showed important interactions with the key residues in enzyme active site. These data might be helpful for design and discovery of novel Anti-HIV compounds.

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APA: Copy

Faghihi, Kamyar, Safakish, Mahdieh, & ZARGHI, AFSHIN. (2019). Molecular Docking and QSAR Study of 2-Benzoxazolinone, Quinazoline and Diazocoumarin Derivatives as Anti-HIV-1 Agents. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), 18(3), 1253-1263. SID. https://sid.ir/paper/289170/en

Vancouver: Copy

Faghihi Kamyar, Safakish Mahdieh, ZARGHI AFSHIN. Molecular Docking and QSAR Study of 2-Benzoxazolinone, Quinazoline and Diazocoumarin Derivatives as Anti-HIV-1 Agents. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR)[Internet]. 2019;18(3):1253-1263. Available from: https://sid.ir/paper/289170/en

IEEE: Copy

Kamyar Faghihi, Mahdieh Safakish, and AFSHIN ZARGHI, “Molecular Docking and QSAR Study of 2-Benzoxazolinone, Quinazoline and Diazocoumarin Derivatives as Anti-HIV-1 Agents,” IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), vol. 18, no. 3, pp. 1253–1263, 2019, [Online]. Available: https://sid.ir/paper/289170/en

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