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Vitex Negundo Case Study

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Abstract: 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'-dimethoxyflavone; 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. Keywords: 5,3′-dihydroxy-7,8,4′-trimethoxyflavanone; Adenosine A1 receptor; CVD; Molecular docking. 1. Introduction: Cardiovascular diseases (CVD) remain the principal cause of death in both developed …show more content…

The Blast-P similarity search AAR against PDB revealed that a maximum identity of 51% was found with Human Adenosine A2a Receptor that can be used as a template to construct the homology model of AAR. A sequence alignment file was generated between the template and AAR sequences and mentioned in python modeling script. The script file along with template structure was submitted to modeler to run the script. A total of 20 models were generated and among then the model with lowest DOPE (Discrete Optimized Potential Energy) was chosen as best

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