ArticleComputational biology and chemistry2020
Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV.
Article in Computational biology and chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers, 1 of them a synthesis that pooled it.
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Who cites it
10 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Recent Advances in Nitrogen-Containing Heterocyclic Scaffolds as Antiviral Agents.Medicinal chemistry (Shariqah (United Arab Emirates)) · 2024Pooled it
- Synthesis of 1-(2-Hydroxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic Acid Derivatives as a Promising Scaffold Against Disease-Causing Bacteria Relevant to Public Health.Molecules (Basel, Switzerland) · 2025Article
- Drug Discovery and Exploration of Heterocycles for the Development of Anti-HIV Agents.Infectious disorders drug targets · 2025Review
- A Critical Review on Therapeutic Potential of Benzimidazole Derivatives: A Privileged Scaffold.Medicinal chemistry (Shariqah (United Arab Emirates)) · 2024Review
- Isoflavonoid and Furanochromone Natural Products as Potential DNA Gyrase Inhibitors: Computational, Spectral, and Antimycobacterial Studies.ACS omega · 2023Article
- A Guide to In Silico Drug Design.Pharmaceutics · 2022Review
- Synthesis of NovelMolecules (Basel, Switzerland) · 2022Article
- Potent Bioactive Compounds From Seaweed Waste to Combat Cancer Through Bioinformatics Investigation.Frontiers in nutrition · 2022Article
- Discovery of Amide-Functionalized Benzimidazolium Salts as Potent α-Glucosidase Inhibitors.Molecules (Basel, Switzerland) · 2021Article
- A Comprehensive Account on Recent Progress in Pharmacological Activities of Benzimidazole Derivatives.Frontiers in pharmacology · 2021Review
Corrections and comments
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Authors and funding
11 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A series of alkylated benzimidazole derivatives was synthesized and screened for their anti-HIV, anti-YFV, and broad-spectrum antiviral properties. The physicochemical parameters and drug-like properties of the compounds were assessed first, and then docking studies and MD simulations on HIV-RT allosteric sites were conducted to find the possible mode of their action. DFT analysis was also performed to confirm the nature of the hydrogen bonding interaction of active compounds. The in silico studies indicated that the molecules behaved like possible NNRTIs. The nature - polar or non-polar and position of the substituent present at fifth, sixth, and N-1 positions of the benzimidazole moiety played an important role in determining the antiviral properties of the compounds. Among the various compounds, 2-(5,6-dibromo-2-chloro-1H-benzimidazol-1-yl)ethan-1-ol (3a) showed anti-HIV activity with an appreciably low IC
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