Pharmacoinformatics approach for type 2 diabetes mellitus therapeutics using phytocompounds from Costus genus: an in-silico investigation

• Published in: Journal of biomolecular structure & dynamics pp. 1 - 17
• Main Authors: Bhavsar, Drashti, Kutre, Suraj, Shikhare, Priti, Kumar, Sunil, Behera, Santosh Kumar, Chauthe, Siddheshwar Kisan
• Format: Journal Article
• Language: English
• Published: England 21-03-2024
• Subjects: IGF2BP2; genus costus; Cycloartenol; type 2 diabetes mellitus (T2DM); INS
• ISSN: 0739-1102; 1538-0254
• DOI: 10.1080/07391102.2024.2330712

Type 2 Diabetes Mellitus (T2DM), as a significant health concern globally, particularly in India, underscoring the vital need for effective therapeutics. Current drug therapies for T2DM may have limitations, leading researchers to explore natural products as alternatives. In this study. We have investigated the anti-diabetic compounds from the
genus, known as the insulin plant, which is abundant in southern India. The bioinformatics tools and software used for
analysis to identify potential therapeutic compounds and hub genes associated with T2DM in the Indian population that could cut short the
and
experimental approaches in near future. The systematic review and combinatorial
analysis revealed IGF2BP2, INS and TCF as the key targets that are associated with T2DM. The compounds stigmasterol, cycloartenol, and diosgenone were explored to be potent among all the 38 phytocompounds from genus
with binding energies -8.48, -10.07, and -10.31 kcal/mol against IGF2BP2, INS and TCF. The molecular dynamics (MD) simulation studies of these complexes demonstrated stable and consistent dynamic behavior, particularly in the INS-cycloartenol, IGF2BP2-stigmasterol and TCF7L2-diosgenone complexes. The identified compounds and associated targets represent potential candidates for T2DM therapeutics in the Indian population. The pharmacoinformatics approach presented in the study could streamline the drug discovery process by prioritizing compounds for further experimental validation.Communicated by Ramaswamy H. Sarma.