A Comprehensive Review on Integrated Approach for Discovery and Development of Novel Bioactive Compounds: From Natural Resources to Targeted Therapeutics

Background: Bioactive compounds were isolated, characterized, but their efficacy, potency and mechanism of action to treat/prevent several diseases yet to defined. The present review provides the insight on the activity of nature derived bioactive compounds therapeutic potential against communicable and non-communicable disease by using in silico approaches such as structure-based virtual screening, ligand-based virtual screening, quantitative structure activity relationships (QSAR) modeling, network-based methods (molecular networking) which could be a breakthrough for the novel bioactive drug development of personalized medicine toward the numerous diseases. Methods: This study conducted a thorough literature search on various computational tools used for elucidation of bioactive compounds against communicable and non-communicable diseases. The search was performed using multiple search engines and the main keywords, and only English publications (Web of science, Pub med, Science direct etc.) published up to 2023 were included. Results: The research presented the various computational tools used for elucidation of bioactive compounds against communicable and non-communicable diseases and possible mechanism of action of lead compounds. It also gives the brief how computational tools might be used in future for personalized medicine development with recently conducted studies outcome. Conclusion: The present review concludes that computational tools help to narrow down the hit compounds via computational tools (virtual screening) and in short period of the time millions of bioactive compounds could be investigated for their therapeutic potential. These review emphasize the potential impact of computational approaches on drug development and personalized medicine.