Computational study concerning some ۳-Chromonyl-۲-oxo-propionic acid derivatives and their inhibitory effects on HIV-۱ integrase activity
محل انتشار: ششمین کنفرانس ملی شیمی و توسعه فناوری نانو
سال انتشار: 1401
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 84
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شناسه ملی سند علمی:
NANOTEC06_021
تاریخ نمایه سازی: 21 خرداد 1402
چکیده مقاله:
Deprotonation of ۳-Chromonyl-۲-oxo-propionic acid and its derivatives have been considered by quantum mechanical calculations. Results indicate that deprotonation energies decrease by the electron-withdrawing (EW) substituents and increase by the electron-donating (ED) ones. Also, energy data and results of atoms in molecules (AIM) analysis show that because of intramolecular hydrogen bonding interactions deprotonation of the derivatives with EW substituents are easier than those with ED ones. In all derivatives, deprotonations are almost negligible which predict similar pharmacophore properties for all of them. The inhibitory effects of these molecules on HIV۱ integrase were investigated and with respect to the results of molecular docking, some of derivatives are not only effective inhibitors, but they can also use as a replacement for ۳-Chromonyl-۲-oxo-propionic acid, especially (۶-Benzylchromone-۳-yl)-۲-oxo-propionic acid (CHO-C۶H۵ ) which is the best one. Also, orientation and interaction energies of this molecule are estimated and suitable interactions with LYS۱۵۶, and LYS۱۵۹ amino acids, and Mg۲+ cation are obtained.
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نویسندگان
Alireza Samzadeh kermani
Department of Chemistry, Faculty of Science, University of Zabol, P.O. Box ۹۸۶۱۵-۵۳۸, Zabol, Iran
Pouya Karimi
Department of Chemistry, Faculty of Science, University of Zabol, P.O. Box ۹۸۶۱۵-۵۳۸, Zabol, Iran
Zahra Abkhoo
Department of Chemistry, Faculty of Science, University of Zabol, P.O. Box ۹۸۶۱۵-۵۳۸, Zabol, Iran
Roya Behazin
Department of Chemistry, University of Sistan & Baluchestan, P.O. Box ۹۸۱۳۵-۶۷۴, Zahedan, Iran