In Silico Exploration of few TriazoloPyrimidine Derivatives as Virtual Inhibitors against SARS-CoV-2 : A Comprehensive Analysis Integrating Molecular Docking and ADME-Toxicity Evaluation

Abstract

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