Research Articles

2019  |  Vol: 5(1)  |  Issue: 1(January-February)  |  https://doi.org/10.31024/ajpp.2019.5.1.19
Molecular docking studies of interaction between protease activated inhibitor receptor as the crucial protein and hydroxyl cinnamic acid as ligands

Muttevi Hyagreva Kumar1, Prabhu2, C. Sumathi Jones3, Aparna Ravi4

1,2Sree Balaji Medical College & Hospital (SBMCH), Bharath University, BIHER, Chennai, India

3Asan Memorial Dental College and Hospital (AMDECH), Chengalpattu, India

4Azzezia institute of medical science and research, Kollam, India

*Address for Corresponding author

Prabhu

Associate Professor

Department of Anatomy, Bharath University, BIHER, Chennai, India

Abstract

Background: Cinnamic acid is a key intermediate in shikimate and phenylpropanoid pathway which is a precursor of many aromatic aminoacid, alkaloids and indole derivates. The biological activities of cinnamic acid derivatives include anti TB, antidiabetic, antioxidant, antimicrobial, as a flavoring agent, hepatoprotective, CNS depressant, anticholesteromic, antifungal, antihyperglycemic, antimalarial, antiviral, anxiolytic, cytotoxic, anti-inflammatory agents. Objective: The interaction between the protein and the ligands are well established by docking studies. Material and methods: The present study involves the interaction between protease activated receptor inhibitor as the crucial protein and hydroxyl Cinnamic acid as ligands. Molecular properties, toxicity and ADMET properties of these compounds are calculated using molinspiration and PreADMET calculator. Docking studies were performed using autodock 4.0. the molecular properties and toxicity were analyzed and energy obtained for hydroxyl cinnamic acid and protease activated receptor indicate that these ligands interact with specific residues in the active site regions. Results and conclusion: The molecular formula and molecular weight were C9H8O2 and 148.05, and the number of hydrogen bond and polar surface area was found to be 2 and 28.62 A2. The molecular volume is 153.60 A3and the stereo centers were zero obtained as the drug like lines score was found to be-1.13. The value of solubility, molecular weight, drug likeliness, drug score, mutagenic and anti-tumor activities and implies that cinnamic acid is devoid of toxic and mutagenic effects. The results from the study illustrates the possibility of utilizing the ligand cinnamic acid as an antagonist / inhibitor that can modulate the activity of protease activated receptor. However, further experimental studies may be required to specify accurately the binding affinity and duration of inhibition of the ligand.

Keywords: Cinnamic acid, protease activated receptor, ligand, docking

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