Abstract

Diabetes is a metabolic disorder associated with either improper functioning of the beta-cells or wherein cells fail to use insulin properly. Insulin, the principal hormone regulates uptake of glucose from the blood into most of the cells except central nervous system. Therefore, deficiency of insulin or the insensitivity of its receptors plays a key role in all forms of diabetes. In the present work, attempt has been made to find out plant sources which show anti hyperglycaemic activity (AhG) (i.e. compounds that bring down the blood glucose level in the body). Ayurvedic plants showing AhG activity formed the basis of our study by using the platform of Computer Aided Drug Designing (CADD). Among 600 plants showing AhG activity, 500 compounds were selected and screened, out of which 243 compounds showed drug likeness property that can be used as therapeutic ligand/drug. Initial screening of such compounds was done based on their drug likeness or biochemical properties. Dynamic interaction of these molecules was captured through Protein-Ligand study. It also gave an insight of the binding pockets involved. Bench marking of all the parameters were done using the diabetic inhibitor drug, Glipizide. Pharmacokinetic studies of the compounds such as Aloins, Capparisine, Funiculosin and Rhein exhibited less toxicity on various levels of the body. As a conclusion these ligands can lay a foundation for a better anti-diabetic therapy.AbbreviationsAhG - Anti hyperglycaemic, CADD - Computer Aided Drug Designing.

Highlights

  • Ayurveda- “The Science of Life” goes way back to ancient days which aimed to integrate herbs and other plants - including oils and common spices for curing diseases

  • Screening of AhG compounds (Based on drug likeness / biochemical property) Compounds possessing AhG activity were identified from their plant sources and their drug likeness and biochemical properties were checked using Lipinski’s Rule of Five and Molinspiration respectively

  • Energy Minimization of AhG compounds Marvin Sketch – an editor for drawing chemical structures, queries and reactions was used for energy minimization, which is important in molecular conformations/ligand (AhG compounds) in order to release any constraints such as torsional or steric, for proper binding to the receptor

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Summary

Introduction

Ayurveda- “The Science of Life” goes way back to ancient days which aimed to integrate herbs and other plants - including oils and common spices for curing diseases. Concept of Ayurvedic medicine is followed as it relates to the body’s constitution (prakriti) and life forces (doshas) i.e. its Universal interconnectedness [2]. Ayurvedic medicine being a holistic approach to health and life makes a comparative study with the commercial drug and has added conventional therapies to their practices. More than 600 herbal formulae and 250 single plant drugs have been included in the pharmacy of Ayurvedic treatments [2]. Ethno-botanical studies of traditional herbal remedies used for diabetes around the world have identified more than 1,200 species of plants with antihyperglycaemic activity [1]. The pharmacopoeia of India forms the base for such kind of structure based study since it is rich in herbal treatments for diabetes [3]. An issue of international concern can lead to fatigue, disorders of organ

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