Bioactive constituents of Marine Soft Coral Nephthea sp. against Herpes simplex type I (HSV-1) and Coxsackie B4 (CoxB4) viruses; In-Vitro and In Silico studies
Hassan, N., elhawary, S., Emam, M., rabeh, M., Muhsinah, A., Asiri, Y., Hamed, E., AbdelMohsen, U., Selim, N. (2023). Bioactive constituents of Marine Soft Coral Nephthea sp. against Herpes simplex type I (HSV-1) and Coxsackie B4 (CoxB4) viruses; In-Vitro and In Silico studies. EKB Journal Management System, 66(9), 409-420. doi: 10.21608/ejchem.2022.180047.7313
Nevine H. Hassan; seham elhawary; Mahmoud Emam; mohamed abdelatty rabeh; Abdullatif Bin Muhsinah; Yahya I. Asiri; Elsayed A.E. Hamed; Usama Ramadan AbdelMohsen; Nabil Mohamed Selim. "Bioactive constituents of Marine Soft Coral Nephthea sp. against Herpes simplex type I (HSV-1) and Coxsackie B4 (CoxB4) viruses; In-Vitro and In Silico studies". EKB Journal Management System, 66, 9, 2023, 409-420. doi: 10.21608/ejchem.2022.180047.7313
Hassan, N., elhawary, S., Emam, M., rabeh, M., Muhsinah, A., Asiri, Y., Hamed, E., AbdelMohsen, U., Selim, N. (2023). 'Bioactive constituents of Marine Soft Coral Nephthea sp. against Herpes simplex type I (HSV-1) and Coxsackie B4 (CoxB4) viruses; In-Vitro and In Silico studies', EKB Journal Management System, 66(9), pp. 409-420. doi: 10.21608/ejchem.2022.180047.7313
Hassan, N., elhawary, S., Emam, M., rabeh, M., Muhsinah, A., Asiri, Y., Hamed, E., AbdelMohsen, U., Selim, N. Bioactive constituents of Marine Soft Coral Nephthea sp. against Herpes simplex type I (HSV-1) and Coxsackie B4 (CoxB4) viruses; In-Vitro and In Silico studies. EKB Journal Management System, 2023; 66(9): 409-420. doi: 10.21608/ejchem.2022.180047.7313

Bioactive constituents of Marine Soft Coral Nephthea sp. against Herpes simplex type I (HSV-1) and Coxsackie B4 (CoxB4) viruses; In-Vitro and In Silico studies

Egyptian Journal of Chemistry
Volume 66, Issue 9, September 2023, Page 409-420  XML PDF (2.04 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2022.180047.7313
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Authors
Nevine H. Hassan1; seham elhawaryorcid 2; Mahmoud Emam3; mohamed abdelatty rabeh4; Abdullatif Bin Muhsinah5; Yahya I. Asiri6; Elsayed A.E. Hamed7; Usama Ramadan AbdelMohsen8; Nabil Mohamed Selim email orcid 9
1Pharmacognosy Department, Faculty of Pharmacy, Modern University for Technology and Information, Cairo, Egypt;
2department of pharmacognosy, faculty of pharmacy, Cairo university
3Natural products chemistry
4pharmacognosy, faculty of pharmacy, cairo university, Egypt
5Pharmacognosy Department, College of Pharmacy, King Khalid University, Abha 61441, Saudi Arabia
6Pharmacology and Toxicology Department, College of Pharmacy, King Khalid University, Abha 61441, Saudi Arabia
7National Institute of Oceanography and Fisheries, Hurghada-Red Sea (NIOF) 84511, Egypt
8Minia University College of Pharmacy, Pharmacognosy Departement
9Pharmacognosy Department, Faculty of Pharmacy, Cairo University, Cairo, Egypt
Abstract
The most catastrophic problem that affects living standards is viral infections. This work aims to discover and evaluate new antiviral agents from marine sources. Antiviral activities of n-hexane, dichloromethane, ethyl acetate, and butanol fractions of octocoral Nephthea sp. were examined in vitro against Herpes simplex type I (HSV-1) and Coxsackie B4 (CoxB4) viruses using MTT assay. n-hexane fraction was the most bioactive fraction with IC50 30.23 ± 0.007g/ml on both viruses. The metabolic profiling of the n-hexane fraction was investigated as the most potent fraction via the Ultra Performance Liquid Chromatography method joined to a quadrupole time-of-flight hybrid mass spectrometer (UPLC-Q/TOF-MS), which led to the identification of twelve secondary metabolites (diterpenoid, triterpene, steroids, and fatty acids). A molecular docking investigation was supported by using Molecular Operating Environment (MOE) software to prove the mechanism of action. The highest binding energy score was for lauric acid with -10.2157 kcal/mol toward the Thymidine Kinase (TK), and Chabrolohydroxybenzoquinone G toward 3C protease (3Cpro) enzyme with -16.5115 kcal/mol. Finally, the results were confirmed by the inhibitory effect of bioactive fraction in-vitro against TK and 3Cpro enzymes. Our results highlighted Nephthea sp. as a rich source of non-polar effective constituents that might be a promising candidate for controlling viral infections.
Keywords
Antiviral; Docking study; Nephthea sp; UPLC-Q/TOF-MS; Thymidine Kinase; 3C protease
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