Proceedings of The International Conference on Innovation in Bioinformatics and Biomedical Engineering
Year: 2018 | Page No:3-23
In silico design of a drug from the compounds that are suggestive in the treatment of arsenicosis using molecular docking
Tarek G M Mohammod , Mir Misbahuddin
In our quest to find a cure for arsenicosis, an in silico attempt was made to identify a common target for the compounds that relieves the symptoms using Autodock and Discovery studio. Retinol, alphatocopherol, ascorbic acid, alpha-lipoic acid and folic acid were used as ligands and an enzyme telomerase reverse transcriptase which was selected as the target protein to search for the structure which had the highest binding affinity with this cancer causing enzyme of the human body. This compound was compared with other potential inhibitors currently under research by docking with 47 important enzymes of the human body found in the protein data bank. Assessment by FAF-Drugs web server showed this compound to be non-toxic. To prove the effectiveness of this drug, both in vivo and in vitro studies are required along with this in silico study.
Keywords: Arsenicosis, Autodock, Telomerase Reverse Transcriptase.