In Silico Exploration of few TriazoloPyrimidine Derivatives as Virtual Inhibitors against SARS-CoV-2 : A Comprehensive Analysis Integrating Molecular Docking and ADME-Toxicity Evaluation DOI Open Access
Janaki H. Chauhan,

B. L. Dodiya,

Girin Baxi

et al.

International Journal of Scientific Research in Science Engineering and Technology, Journal Year: 2024, Volume and Issue: unknown, P. 87 - 101

Published: Jan. 1, 2024

This ground-breaking research delves into the potential of novel triazolopyrimidine derivatives as inhibitors SARS-CoV, employing a robust in-silico approach that integrates molecular docking studies, dynamics simulations, and comprehensive ADMET parameter assessments. The overarching goal is to identify compounds exhibit both binding affinity favourable pharmacokinetic profiles, laying foundation for antiviral drug development. methodology begins with meticulous selection triazolo pyrimidine based on their structural characteristics. Molecular studies are then conducted, focusing specific site SARS-CoV target. Subsequent simulations provide dynamic perspective stability interactions over time. assessments employed evaluate drug-likeness safety, crucial factors in determining compounds' viability candidates. findings this underscore promising between targeted viral site, suggesting SARS-CoV. Importantly, contribute valuable insights properties compounds, informing overall safety suitability further Notably, include comparative analysis standard remdesivir, revealing energy scores surpassing those remdesivir. finding signifies advantage terms effectiveness against implications profound, extending beyond identification contributing essential knowledge development therapeutics coronaviruses general. study serves stepping stone subsequent experimental validation optimization identified propelling future discovery endeavours fight coronaviral infections.

Language: Английский

Efficient On-Water Synthesis of Novel Pyrano[3,2-e][1,2,4]triazolo pyrimidines via Catalyst-Free One-Pot Three-Component Reaction DOI

Fatemeh Hamidi Dastjerdi,

Abbas Ali Esmaeili

Tetrahedron, Journal Year: 2025, Volume and Issue: unknown, P. 134559 - 134559

Published: Feb. 1, 2025

Language: Английский

Citations

0
In Silico Exploration of few TriazoloPyrimidine Derivatives as Virtual Inhibitors against SARS-CoV-2 : A Comprehensive Analysis Integrating Molecular Docking and ADME-Toxicity Evaluation DOI Open Access
Janaki H. Chauhan,

B. L. Dodiya,

Girin Baxi

et al.

International Journal of Scientific Research in Science Engineering and Technology, Journal Year: 2024, Volume and Issue: unknown, P. 87 - 101

Published: Jan. 1, 2024

This ground-breaking research delves into the potential of novel triazolopyrimidine derivatives as inhibitors SARS-CoV, employing a robust in-silico approach that integrates molecular docking studies, dynamics simulations, and comprehensive ADMET parameter assessments. The overarching goal is to identify compounds exhibit both binding affinity favourable pharmacokinetic profiles, laying foundation for antiviral drug development. methodology begins with meticulous selection triazolo pyrimidine based on their structural characteristics. Molecular studies are then conducted, focusing specific site SARS-CoV target. Subsequent simulations provide dynamic perspective stability interactions over time. assessments employed evaluate drug-likeness safety, crucial factors in determining compounds' viability candidates. findings this underscore promising between targeted viral site, suggesting SARS-CoV. Importantly, contribute valuable insights properties compounds, informing overall safety suitability further Notably, include comparative analysis standard remdesivir, revealing energy scores surpassing those remdesivir. finding signifies advantage terms effectiveness against implications profound, extending beyond identification contributing essential knowledge development therapeutics coronaviruses general. study serves stepping stone subsequent experimental validation optimization identified propelling future discovery endeavours fight coronaviral infections.

Language: Английский

Citations

0