SARS-COV-2 Inhibitors from Azadirachta indica Leaves: Chemical Composition, Molecular Docking and Quantum Chemical Studies

Since late 2019, the highly transmissible and virulent coronavirus SARS-CoV-2 has been the source of a pandemic called COVID-19. The public's health and safety were at risk because of this pandemic. The aim of this research is to identify phytoactive compounds derived from Azadirachta indica that may be employed as a possible SARS-CoV-2 inhibitor. Twenty chemicals were found in the leaves of A. indica by GC-MS analysis. Molecular docking indicated that the phytocompounds had good binding energies. Based on drug-likeness results, every identified compound complied with Lipinski's Rule of Five (RO5). This demonstrated that the compounds found in A. indica leaves will experience less attrition in clinical trials, increasing their likelihood of being marketed. According to the current research, the phytocompounds of A. indica leaves that have been identified may be used to synthesize novel COVID-19 drugs. The findings indicate that the compounds have the potential to effectively inhibit SARS-CoV-2 and could be developed into therapeutic medicines for treating COVID-19, pending experimental validation and clinical approvals.