IN-SILICO DESIGN AND PHARMACOKINETIC PREDICTION STUDIES OF NOVEL BENZOTHIAZOLE CLUBBED OXADIAZOLE DERIVATIVES FOR ANTI-DIABETIC ACTIVITY

Jinsha V.V., Babu G. and Shiny George*

ABSTRACT

Diabetes is one of the pre-dominant metabolic disorders all over the world. It is an increasingly important condition globally and robust estimates of its prevalence are required for allocating resources. In this regard, we have designed and evaluated a small library of twenty derivatives of benzothiazole clubbed oxadiazole in search of potent anti-diabetic agents through in-silico studies using Glide 5.5 extra precision (XP) maestro Schrodinger software. Compounds 5A, 5B, 5J and 5K shows excellent activities on PPAR-γ and compounds 5A, 5B, 5D, 5H, 5J, 5K and 5L showed good activities on α-glucosidase and α-amylase than standard drug acarbose. Comparatively designed compounds shows least activity on DPP4 receptor. Molecular docking studies were done to assess the binding mode and interactions of synthesized hits at binding site of receptors. Results of in-silico studies showed that most of the compound have excellent drug likeness properties, pharmacokinetic profile and are preferable as an orally available drug. Here in we conclude benzothiazole incorporating oxadiazole could be considered as promising scaffolds towards the development of novel antidiabetic agents.

Keywords: Benzothiazole, oxadiazole, anti-diabetic potential, in-silico studies, Schrodinger.