PHARMACOINFORMATICS APPROACH OF IDENTIFIED BIOLOGICAL COMPOUNDS FROM SELECTED PLECTRANTHUS (L.) SPECIES IN TAMIL NADU, INDIA: AN IN-SILICO APPROACH

Abstract

Aim: Plectranthus (Linn) is a typical genus of the Indian flora. It had been used in the folk medicines for its several medicinal properties. In this study, there are twenty-five major biological compounds were selected from Plectranthus forskohlii, Plectranthus coleoides, Plectranthus rotundifolius and Plectranthus vettiveroides for molecular docking analysis and find out the active compounds against Diabetic, Cancer and Tuberculosis diseases. Materials and methods: Biological compounds of Plectranthus Species were identifying and investigated by GC-MS and the biological activities of these compounds were studied with virtual screening, ADMET analysis, Protein ligand interaction through molecular docking analysis. Results: Twenty-five major biological compounds were selected for virtual screening analysis to find out the drug likeness activity. Out of these twenty-five compounds nine compounds are drug likeness in nature. Based on the ADMET analysis, Thymol beta D-Glucoside showed the low toxicity level and it represent Lipinski rule of five. The molecular docking results of Thymol beta D-Glucoside interact with different target proteins used in the study showed the maximum docking energy was obtained against tuberculosis protein -10.1846kcal/mol followed by diabetic protein -10.8736kcal/mol and cancer protein -11.4109kcal/mol. Conclusion: Plectranthus amboinicus leaves showed significant anti-diabetic, anti-cancer, anti-tuberculosis activity when compared to other studied species such as Plectranthus forskohlii, Plectranthus coleoides, Plectranthus rotundifolius and Plectranthus vettiveroides.