In Silico Approach of Antihypercholesterol Compounds from Allium Sativum Through Docking Analysis and Admet Predictions

EasyChair Preprint 7187

Abstract

Allium Sativum (Allicin) is one of the herbs traditionally used as a drug for the hypercholesterol. This study aimed to discover bioactivity of the Allicin compound from Allium Sativum for level decrease of hypercholesterol based on reverse docking studies. Structures of chemical constituents of Allium Sativum (Allicin) was collected from published literature. The water molecule and ligands were removed by using PyMOL v1.7.4.5 Software (Schrödinger). Molecular docking experiments were performed using the PyRx 0.8 software. Prediction and significant descriptors of Physicochemical Properties, Lipophilicity, Pharmacokinetics and Druglikeness properties of the compounds were predicted using Swissadme. The results showed that Allicin has greater potential as an level decrease of hypercholesterol based on its binding affinity and intermolecular interactions. The binding affinity of Allicin with HMG Co-A reductase is -2.6, while binding affinity HMG Co-A reductase with the control compound simvastatin is 16.3. AMES Test showed that Allicin is not potential mutagens and not carcinogens. Druglikeness prediction showed that Allicin fulfil the rules of Lipinski, Ghose, Veber, Egan and Muegge with 0.55 Bioavailability Score.

Keyphrases: Allicin, Allium sativum, HMG Co-A reductase, Hypercholesterol, simvastatin

@booklet{EasyChair:7187,
  author    = {Sitti Mughniati and Andi Ariyandi and Dwi Kesuma Sari and Sulfahri},
  title     = {In Silico Approach of Antihypercholesterol Compounds from Allium Sativum Through Docking Analysis and Admet Predictions},
  howpublished = {EasyChair Preprint 7187},
  year      = {EasyChair, 2021}}