作者
Taibi B Hadda, Vesna Rastija, Faisal AlMalki, Abderrahim Titi, Rachid Touzani, Yahia N Mabkhot, Shah Khalid, Abdelkader Zarrouk, Bina S Siddiqui
发表日期
2021/2/1
期刊
Current computer-aided drug design
卷号
17
期号
1
页码范围
123-133
出版商
Bentham Science Publishers
简介
Background
Studies on the interaction between bioactive molecules and HIV-1 virus have been the focus of recent research in the scope of medicinal chemistry and pharmacology.
Objective
Investigating the structural parameters and physico-chemical properties of elucidating and identifying the antiviral pharmacophore sites.
Methods
A mixed computational Petra/Osiris/Molinspiration/DFT (POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of 22 3-hydroxy-indolin-2-one derivatives of diacetyl-L-tartaric acid and aromatic amines containing combined antiviral/antitumor/antibacterial pharmacophore sites. Molecular docking study was carried out with HIV-1 integrase (pdb ID: 5KGX) in order to provide information about interactions in the binding site of the enzyme.
Results
The POM analyses of physico-chemical properties and geometrical …
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TB Hadda, V Rastija, F AlMalki, A Titi, R Touzani… - Current computer-aided drug design, 2021