Computational techniques in designing a series of ۱,۳,۴-trisubstituted pyrazoles as unique hepatitis C virus entry inhibitors
Publish place: Chemical Review and Letters، Vol: 4، Issue: 2
Publish Year: 1400
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_CHRL-4-2_007
تاریخ نمایه سازی: 15 مرداد 1402
Abstract:
In this study, we developed a QSAR model for studying the antiviral activity of ۱,۳,۴-trisubstituted pyrazoles derivatives on hepatitis C virus infected in human HuH-۷ cell lines. We employed random analysis to split the data sets. Statistically robust model was generated with R۲, Q۲ and R۲pred values of ۰.۷۷۷, ۰.۷۳۱ and ۰.۷۷۴ respectively. The reliability of this model was confirmed by acceptable validation parameters, and this model also fulfilled the Golbraikh and Tropsha standard model conditions. Through the evaluation of selected molecular descriptors we observed that, topological charge index of order ۴ (GGI۴), mean topological charge index of order ۱ (JGI۱), octanol water partition coefficient (XlogP), ۳D topological distance based autocorrelation lag۵/weighted by polarizabilities (TDB۵p) and total molecular surface area (FPSA-۲) are the molecular properties determining biological activities of the study compounds, which shed light on the vital features that aid in the design of unique potent hepatitis C virus entry inhibitors using computer-aided drug design tools.
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Authors
Stephen Ejeh
۵۲ Abba Zuru closed Area F ABU Zaria.
Adamu Uzairu
Department of Chemistry, Faculty of Physical Science, Ahmadu Bello University, Zaria-Nigeria
Gideon Shallangwa
Department of Chemistry, Faculty of Physical Science, Ahmadu Bello University, Zaria-Nigeria
Stephen Abechi
Department of Chemistry, Faculty of Physical Science, Ahmadu Bello University, Zaria-Nigeria
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