• Home
  • Browse
    • Current Issue
    • By Issue
    • By Author
    • By Subject
    • Author Index
    • Keyword Index
  • Journal Info
    • About Journal
    • Aims and Scope
    • Editorial Board
    • Publication Ethics
    • Indexing and Abstracting
    • Related Links
    • FAQ
    • Peer Review Process
    • News
  • Guide for Authors
  • Submit Manuscript
  • Reviewers
  • Contact Us
 
  • Login
  • Register
Home Articles List Article Information
  • Save Records
  • |
  • Printable Version
  • |
  • Recommend
  • |
  • How to cite Export to
    RIS EndNote BibTeX APA MLA Harvard Vancouver
  • |
  • Share Share
    CiteULike Mendeley Facebook Google LinkedIn Twitter
Iranian Journal of Pharmaceutical Research
arrow Articles in Press
arrow Current Issue
Journal Archive
Volume Volume 18 (2019)
Issue Issue 3
Issue Issue 2
Issue Issue 1
Volume Volume 17 (2018)
Volume Volume 16 (2017)
Volume Volume 15 (2016)
Volume Volume 14 (2015)
Volume Volume 13 (2014)
Volume Volume 12 (2013)
Volume Volume 11 (2012)
Volume Volume 10 (2011)
Volume Volume 9 (2010)
Volume Volume 8 (2009)
Volume Volume 7 (2008)
Volume Volume 6 (2007)
Volume Volume 5 (2006)
Volume Volume 4 (2005)
Volume Volume 3 (2004)
Volume Volume 2 (2003)
Volume Volume 1 (2002)
Faghihi, K., Safakish, M., Zebardast, T., Hajimahdi, Z., Zarghi, A. (2019). Molecular Docking and QSAR Study of 2-Benzoxazolinone, Quinazoline and Diazocoumarin Derivatives as Anti-HIV-1 Agents. Iranian Journal of Pharmaceutical Research, 18(3), 1253-1263. doi: 10.22037/ijpr.2019.1100746
Kamyar Faghihi; Mahdieh Safakish; Tannaz Zebardast; Zahra Hajimahdi; Afshin Zarghi. "Molecular Docking and QSAR Study of 2-Benzoxazolinone, Quinazoline and Diazocoumarin Derivatives as Anti-HIV-1 Agents". Iranian Journal of Pharmaceutical Research, 18, 3, 2019, 1253-1263. doi: 10.22037/ijpr.2019.1100746
Faghihi, K., Safakish, M., Zebardast, T., Hajimahdi, Z., Zarghi, A. (2019). 'Molecular Docking and QSAR Study of 2-Benzoxazolinone, Quinazoline and Diazocoumarin Derivatives as Anti-HIV-1 Agents', Iranian Journal of Pharmaceutical Research, 18(3), pp. 1253-1263. doi: 10.22037/ijpr.2019.1100746
Faghihi, K., Safakish, M., Zebardast, T., Hajimahdi, Z., Zarghi, A. Molecular Docking and QSAR Study of 2-Benzoxazolinone, Quinazoline and Diazocoumarin Derivatives as Anti-HIV-1 Agents. Iranian Journal of Pharmaceutical Research, 2019; 18(3): 1253-1263. doi: 10.22037/ijpr.2019.1100746

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

Article 10, Volume 18, Issue 3, Summer 2019, Page 1253-1263  XML PDF (1.11 MB)
Document Type: Research article
DOI: 10.22037/ijpr.2019.1100746
Authors
Kamyar Faghihi1, 2; Mahdieh Safakish3; Tannaz Zebardast1, 4; Zahra Hajimahdi email 5; Afshin Zarghi email 3
1Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran.
2Active Pharmaceutical Ingeredients Research Center, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran.
3Department of Medicinal Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, Tehran, Iran.
4Food and Drug Department, Iran University of Medical Sciences, Tehran, Iran.
5Department of Medicinal Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, Tehran, Iran
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 (R2test) 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.
Keywords
Anti-HIV; Docking; QSAR; Multiple linear regressions; Stepwise
Main Subjects
computional and modelling
Statistics
Article View: 408
PDF Download: 252
Home | Glossary | News | Aims and Scope | Sitemap
Top Top

Statistics

Journal Management System. Designed by sinaweb.