Molecular Docking interaction of Kaempferol-3-o-α-l- rhamnoside isolated from Cardiospermum halicacabum Linn with molecular targets involved in blood glucose homeostasis R. Rajeswari 1 , M. Sridevi 2 , N. Vijayakumar 3 , S. Banerjee 4 1 Department of Biochemistry, Vinayaka Missions Medical College & Hospital (Deemed to be University),Vinayaka Mission’s Research Foundation, Salem, Tamil Nadu, India. 2 Department of Biotechnology, Vinayaka Missions Engineering college (Deemed to be University),Vinayaka Mission’s Research Foundation, Salem, Tamil Nadu, India. 3 Department of Biochemistry & Biotechnology, Annamalai University, Tamilnadu, India. 4 Institute of Protein Biochemistry, University Ulm, Germany. Abstract: Aim: Molecular docking has become a progressively vital tool for drug discovery and development area. This technique is widely used to screen most potent drugs. The potency of isolated compounds from medicinal plants were assessing through docking. Diabetes mellitus being a most common endocrine disorder with the highest rates of prevalence and mortality, supplement of isolated compounds from herbal plants will be effective in the management of the disease. Hence in the present study the efficiency of the derivative of Kaempferol, a well-known flavonoid isolated from Cardiospermum halicacabum leaf extract in the management of diabetes been assessed through docking with various blood glucose regulating enzymes. Methods: Molecular docking studies of the ligand with selected proteins were performed using PatchDock techniques used in Computer Vision. Results: In the current research Kaempferol- 3- 0- α- l- rhamnoside showed good affinity with all the proteins. It showed highest binding affinity with much lesser binding energy with glycogen synthase kinase and glycogen phosphorylase. It also showed good quality of binding with Glucokinase, α-amylase and aldose reductase with relatively less binding energy. Conclusion: The present study provides scientific evidence for the antidiabetic potential of Kaempferol- 3- 0- α- l- rhamnoside and anticipated to be useful in guiding the rational design of novel and robust drug for the treatment of diabetes. Key words: Diabetes mellitus, blood glucose regulating enzymes, Kaempferol- 3- 0- α- l- rhamnoside, Molecular docking. INTRODUCTION: Molecular docking has become a progressively vital tool for drug discovery and development area. It provides detailed view of drug receptor interactions and also a new approach to drug design. This technique is employed for predicting and analysing the interactions between protein receptors and ligands by the orientation of one molecule to a second when bound to each other to form a stable complex [1]. Docking mechanism includes Searching Conformational Space, in which all possible orientations and conformations of the protein paired with ligand will be computed. Further the Scoring Functions, wherein the energy of the pose (protein-ligand pair) is estimated. Low energy indicates stable system and thus a likely binding interaction. A binding interaction between the ligand and the protein (enzyme) may result in activation or inhibition of the enzyme. In case of receptor proteins, ligand binding may result in agonism or antagonism. This technique is widely used to screen most potent drugs [2]. Currently the potency of isolated compounds from medicinal plants were assessing through docking. Diabetes mellitus (DM) is the most common endocrine disorder with the highest rates of prevalence and mortality. It is the most common non-communicable disease worldwide [3]. Since the side effects of modern medicines were well-known, herbal supplements and other alternative medicines have gradually increased in treatment of diabetic disorders because of their safety and efficacy [4]. Compounds isolated from medicinal plants are potentate than crude extract. Hence the supplement of isolated compounds will be effective in the management of the disease. The potent antidiabetic compounds can be evaluated by docking it with the enzymes involved in blood glucose homeostasis. Kaempferol, a natural polyphenol belonging to the flavonoid group, identified at high levels in broccoli, chives, tea, grapes, tomatoes and strawberries. It is isolated from various parts of the plant like flower, leaf or seeds. Studies have shown that kaempferol can help in the treatment of cancers, cardiovascular disease and neurological disorders [5]. Derivatives of kaempferol isolated from different plants showed significant decrease in blood glucose level, lipid profiles and improved activity of enzymatic and non-enzymatic antioxidants [6]. Although many studies have revealed the antidiabetic effect of kaempferol the potency of this compound can be evaluated by docking analysis. Hence in the present study the efficiency of Kaempferol- 3- o- α- l- rhamnoside isolated from Cardiospermum halicacabum (C. halicacabum) leaf extract in the management of diabetes been assessed through docking with various blood glucose regulating enzymes. METHODS: Selection of Target proteins The Protein Data Bank (PDB) is a crystallographic database for the three-dimensional structural data of large biological molecules, such as proteins and nucleic acids. R. Rajeswari et al /J. Pharm. Sci. & Res. Vol. 12(2), 2020, 329-334 329