Evaluation of phytochemicals from Azadirachta indica for drug-like properties: A computational insight into natural product-based drug discovery

Introduction: The growing interest in natural products for drug discovery has strengthened the exploration of various phytochemicals from traditional medicinal plants like Azadirachta indica (Neem), known for its excellent therapeutic benefits. Methodology: This current study uses computerised tools to appraise drug-like potential for the medicinal plant Azadirachta indica-derived phytochemicals. Few parameters, such as molecular weight, lipophilicity (Log P), hydrogen bond donors or acceptors, and Drug Likeness score, were analysed using IMPPAT and Molsoft L.L.C database highlighting on Lipinski’s Rule of Five. Results: Phytochemical compounds such as nimbin, nimbolide, azadirachtin, and quercetin exhibited favourable drug-like properties and better oral bioavailability. Major phytochemicals that are analysed have complied with standards of drug-likeness, reinforcing their viability as potential orally administered therapeutic drug candidates. Conclusion: These results emphasize the value of phytochemicals present in Azadirachta indica for modern drug development and emphasize the usefulness of computerised tools in the early stage of drug screening and evaluation for future pharmacological studies.