Insilico evaluation of the therapeutic effects of N1-(5-(3-imino-2,4a-dihydro-3H-benzo[f]chromen-2-yl)-1,3,4-thiadiazol-2-yl)-N10-(5-(3-imino-3H-benzo[f]chromen-2-yl)-1,3,4-thiadiazol-2-yl)decanediamide as Anti-Hepatitis B and C agent

Authors

Moses M. Edim, Department of Chemistry, Faculty of Physical Science, University of Cross River State, Calabar, P.M.B 1123, NigeriaFollow
Njok N. Okam, Department of Science Laboratory Technology, Faculty of Biological Sciences, University of Calabar, Calabar, P.M.B 1115, Nigeria
Nguuma I. Gber, Department of Microbiology, Faculty of Biological Sciences, University of Calabar, Calabar, P.M.B 1115, Nigeria
Jessica E. Egbelo, Department of Microbiology, Faculty of Biological Sciences, University of Calabar, Calabar, P.M.B 1115, Nigeria
Israel E. Okon, Department of Microbiology, Faculty of Biological Sciences, University of Calabar, Calabar, P.M.B 1115, Nigeria
Chiemerie P. Ogbonna, Department of Biochemistry, Faculty of Basic Medical Sciences, University of Calabar, P.M.B 1115, Nigeria
Emmanuel K. Aidoo, Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE, United States
Kenneth N. Chisom, Department of Biochemistry, Faculty of Physical Science, University of Cross River State, Calabar, P.M.B 1123, Nigeria
Emmanuel Samuel, Department of Chemistry, Faculty of Physical Science, University of Cross River State, Calabar, P.M.B 1123, NigeriaFollow

Corresponding Author

Moses M. Edim

Authors ORCID

Moses M. Edim- 0000-0003-4419-687X ,Njok N. Okam - 0009-0007-6563-8434, Nguuma I. Gber-0009-0003-8349-5917, Jessica E. Egbelo- 0009-0009-5844-2331 ,Israel E. Okon-0009-0008-1512-4328 , Emmanuel K. Aidoo - 0009-0000-9099-5336 ,Emmanuel Samuel- 0009-0003-6646-4879

Document Type

Original Article

Abstract

Hepatitis B and C viruses are a major cause of cirrhosis and hepatocellular carcinoma, with significantly increasing mortality and morbidity worldwide. This study provides a detailed analysis of the therapeutic effects of N1-(5-(3-imino-2,4a-dihydro-3H-benzo[f]chromen-2-yl)-1,3,4-thiadiazol-2-yl)-N10-(5-(3-imino-3H-benzo[f]chromen-2-yl)-1,3,4-thiadiazol-2-yl) decan diamide (PRO_16) as an anti-hepatitis B and C virus. A computational DFT was applied via the ωB97XD method of theory and a basis set of 6-311G++ (2d, 2p) to evaluate the quantum mechanics of the compound. A time-dependent self-consistent field DFT method with the aforementioned functional and basis set was utilized for UV‒visible evaluation. Additionally, a molecular docking technique and ADMET prediction were used to elucidate the biological potential and pharmacokinetic characteristics of the thiadiazol compound. The results of the analyses revealed very significant biological activity. On docking PRO_16 with the target HBV proteins (PDB ID: 8GBU and 8GHS) and HCV proteins (PDB ID: 2F9U and 2HD0), binding affinity values of -5.2 kcal/mol, -6.5 kcal/mol, -5.8 kcal/mol and -10.0 kcal/mol were observed upon docking the compound with the 8GBU, 8GHS, 2F9U, and 2HD0 proteins, respectively. The outcome of this investigation revealed the inhibitory potential and drug-likeness of the thiadiazol derivative, revealing its therapeutic potency as a promising drug candidate against hepatitis B and C viruses.

Keywords

DFT; Hepatitis; Molecular docking; Pharmacokinetic; Thiadiazol

How to Cite This Article

Edim, Moses M.; Okam, Njok N.; Gber, Nguuma I.; Egbelo, Jessica E.; Okon, Israel E.; Ogbonna, Chiemerie P.; Aidoo, Emmanuel K.; Chisom, Kenneth N.; and Samuel, Emmanuel (2024) "Insilico evaluation of the therapeutic effects of N1-(5-(3-imino-2,4a-dihydro-3H-benzo[f]chromen-2-yl)-1,3,4-thiadiazol-2-yl)-N10-(5-(3-imino-3H-benzo[f]chromen-2-yl)-1,3,4-thiadiazol-2-yl)decanediamide as Anti-Hepatitis B and C agent," Polytechnic Journal: Vol. 14: Iss. 2, Article 11.
DOI: https://doi.org/10.59341/2707-7799.1843