A Pre Synthesis Study : Docking, Toxicity Prediction, And Pharmacophore Identification Of N-((4-Fluorophenyl) Carbamothioyl)Benzamide Series As Sirtuin-1 Inhibitor

Nasyanka, Anindi Lupita and Na‘imah, Janatun and Ratnasari, Diah and Siswandono, Siswandono and Kesuma, Dini (2021) A Pre Synthesis Study : Docking, Toxicity Prediction, And Pharmacophore Identification Of N-((4-Fluorophenyl) Carbamothioyl)Benzamide Series As Sirtuin-1 Inhibitor. In: International Conference on Engineering, Social, Science and Health, University of Muhammadiyah Gresik (UMGESHIC) 2020, December 9-10, 2020, Gresik.

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Abstract

Development anticancer drug targeted which has high activity and low toxicity is still promising. In silico method is possible to visually depict in three dimensions of the ligand (drug) and its receptors, predict toxicity, and identify pharmacophore. We have selected N- ((4-Fluorophenyl) Carbamothioyl) Benzamide (NBFFT) series with three steps, Docking, toxicity, and pharmacophore prediction on cytotoxic activity in sirtuin-1. Method: we used Molegro Virtual Docker 5.5 for docking with sirtuin-1 receptors in protein data bank (4i5i.pdb), toxicity prediction by ProTox, and pharmacophore identification by LigandScout 4.3.2. Result: Docking result selected five active compounds compared with hydroxyurea; NBFFT15, NBFFT14, NBFFT19, NBFFT 13, and NBFFT17 from their low rerankscore. Then from toxicity prediction, four compounds eliminated and remained NBFFT13 with dimethylamine moiety. Last, NBFFT13 had several pharmacophore to strengthen their activity on sirtuin-1 amino acids receptor. Conclusion: NNBFFT13 is promising to continue synthesis and next step of drug development sirtuin-1 inhibitor.

Item Type:	Conference or Workshop Item (Paper)
Uncontrolled Keywords:	Docking, Toxicity, pharmacophore, N-((4-Fluorophenyl) Carbamothioyl) Benzamide
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	Faculty of Pharmacy > Department of Pharmacy
Depositing User:	Ester Sri W. 196039
Date Deposited:	10 Jun 2022 05:58
Last Modified:	10 Jun 2022 05:58
URI:	http://repository.ubaya.ac.id/id/eprint/41962

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