Molecular Docking Studies of Phytochemicals of Vitex Negundo ( L . ) Against Adenosine A 1 Receptor as Therapeutic

Recent days, Ayurveda medicine is becoming one of the best alternatives for the modern medicines for effective control of cardiovascular diseases (CVD) due to their limited side effects and ease of availability to a common man. Vitex negundo (L.) is an aromatic shrub known to possess the active phytochemicals such as 5,3′-dihydroxy-7, 8, 4′-trimethoxyflavanone; 5,3′dihydroxy-6, 7, 4′-trimethoxyflavanone; 5-hydroxy-7,4’-dimethoxy flavone; betulinic acid; ursolic acid; n-hentriacontanol and β-sitosterol in its leaves which could be useful to treat CVDs. Adenosine A1 receptor (AAR) is a well known drug target of CVDs where its inhibition by AAR inhibitors is an ideal approach to control CVDs. Homology model of AAR was constructed and its stereo chemical quality was validated and its potential binding sites were explored using CASTP server. The compounds were successfully docked into the predicted biding site of AAR using LibDock module of Discovery studio software. Their affinities and binding mode orientations of the seven compounds in AAR binding site revealed that they can be used as best AAR inhibitors to control and manage CVDs. *Corresponding Author: Lakshmi Devi Kodidhela, Department of Biochemistry, Sri Krishnadevaraya University, Anantapuramu-515003, India. E-mail: [email protected] Received Date: June 25, 2015 Accepted Date: October 16, 2015 Published Date: October 25, 2015