Hiba Najeh Al-Saad, Ammar A. Razzak Mahmood Kubba
Hiba Najeh Al-Saad1, Ammar A. Razzak Mahmood Kubba2*
1Department of Pharmaceutical Chemistry, College of Pharmacy, Basrah University, Basrah- Iraq.
2Department of Pharmaceutical Chemistry, College of Pharmacy- University of Baghdad, Baghdad, 10001-Iraq.
Volume - 13,
Issue - 6,
Year - 2020
A series of new captopril thiosemicarbazide derivatives (2-7) were evaluated in vitro for ACE inhibitor activity, using developed colorimetric assay as a simple, sensitive, and cost-effective method. Compounds (4 and 7), substituted with an electron-withdrawing group, showed good ACE inhibition activity, compared to non-substituted derivatives, and compounds substituted with electron-donating groups, with percent inhibition of 76.23±0.44 and 79.22±0.25, and IC50 (0.137 and 0.103 µ?), respectively. The molecular docking study revealed good agreement for compounds (4 and 7) with in vitro findings, respectively, with binding energy (-6.99 and -7.3 Kcal / mol). In silico pre-ADMET analysis, all derivatives are supposed to show appropriate intestinal absorption with low BBB penetration, and a closer carcinogenicity score to zero. The lipophilicity of the synthetic compounds, expressed with Clog p values, showed good correlation with in vitro ACE inhibition activity.
Cite this article:
Hiba Najeh Al-Saad, Ammar A. Razzak Mahmood Kubba. Evaluation of New Thiosemcarbazides Derived from Captopril as Angiotensin-Converting Enzyme Inhibitors with Docking Study, and Predicted-ADMET Analysis. Research J. Pharm. and Tech 2020; 13(6): 2733-2741. doi: 10.5958/0974-360X.2020.00486.2
Hiba Najeh Al-Saad, Ammar A. Razzak Mahmood Kubba. Evaluation of New Thiosemcarbazides Derived from Captopril as Angiotensin-Converting Enzyme Inhibitors with Docking Study, and Predicted-ADMET Analysis. Research J. Pharm. and Tech 2020; 13(6): 2733-2741. doi: 10.5958/0974-360X.2020.00486.2 Available on: https://rjptonline.org/AbstractView.aspx?PID=2020-13-6-36
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