Abstract

IDENTIFICATION OF COST EFFECTIVE DRUG THROUGH IN-SILICO APPROACH OF CATHARANTHUS ROSEUS PLANT LIGAND-RECEPTOR DOCKING FOR TYPE 2 DIABETES NIDDM

*Priyanka Tolambiya and Sujata Mathur

ABSTRACT

Objective:- Diabetes type2 is common disease found in every age-segment of human beings. This study was proposed to design cost effective drug through herbal medicinal plant Catharanthus roseus and its parts, directly or indirectly being used for diabetes treatment. Methodology:- GCMS is conducted on alcoholic stem extraction to identify the different alkaloids substances. The chemical structure of these alkaloids was identified through pubchem database. PTB1B is a novel target for type 2 diabetes and its 3D structure designed by target sequence. The blast of target sequence was performed with PDB to get template 1NL9 which is 100% identical with target sequence. As a
result, 1NL9 resolution is found at least 2.0 Angstroms and its R-factor is not greater than 20.0, hence this structure is considered as a model or a receptor. Docking of these chemical structure of alkaloids against protein-tyrosine phosphatase1B(PTP1B)is done through Auto dock 4.2 software. The present study involves computation of 21 compound to identify the least energy molecules. These molecules follows the Lipinski’s rule and assist the drug development avoiding expensive post clinical experiments. This process provides the actual active compound for drug discovery. Conclusion:- It is anticipated that 3-Nitrophthalic Acid has least energy molecule and it fulfills the Lipinski rules of five, hence it could inhibit the PTP1B and improve insulin action for recovery of Type-2 Diabetes. Such studies reduce the time and costs involved in drug discovery process and have no adverse effects on the environment.

Keywords: PTP1B, 1NL9, Docking, Catharanthus roseus. Type 2 Diabetes.