Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors
Middle East respiratory syndrome coronavirus (MERS-CoV) had emerged and spread because of the worldwide travel and inefficient healthcare provided for the infected patients in several countries. Herein we investigated the anti-MERS-CoV activity of newly synthesized sixteen halogenated triazole compo...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Sciendo
2020-06-01
|
| Series: | Acta Pharmaceutica |
| Subjects: | |
| Online Access: | https://doi.org/10.2478/acph-2020-0024 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832573772919472128 |
|---|---|
| author | Zaher Nashwa Hafez Mostafa Mohammed Ismail Altaher Abdullah Yousef |
| author_facet | Zaher Nashwa Hafez Mostafa Mohammed Ismail Altaher Abdullah Yousef |
| author_sort | Zaher Nashwa Hafez |
| collection | DOAJ |
| description | Middle East respiratory syndrome coronavirus (MERS-CoV) had emerged and spread because of the worldwide travel and inefficient healthcare provided for the infected patients in several countries. Herein we investigated the anti-MERS-CoV activity of newly synthesized sixteen halogenated triazole compounds through the inhibition of helicase activity using the FRET assay. All new compounds underwent justification for their target structures via microanalytical and spectral data. SAR studies were performed. Biological results revealed that the most potent compounds were 4-(cyclopent-1-en-3-ylamino)-5-(2-(4-iodophenyl)hydrazinyl)-4H-1,2,4-triazole-3-thiol (16) and 4-(cyclopent-1-en-3-ylamino)-5-[2-(4-chlorophenyl)hydrazinyl]-4H-1,2,4-triazole-3-thiol (12). In silico molecular docking of the most potent compounds was performed to the active binding site of MERS-CoV helicase nsp13. Molecular docking results are in agreement with experimental findings. |
| format | Article |
| id | doaj-art-8f464b125dab437796119bf2994952e1 |
| institution | Kabale University |
| issn | 1846-9558 |
| language | English |
| publishDate | 2020-06-01 |
| publisher | Sciendo |
| record_format | Article |
| series | Acta Pharmaceutica |
| spelling | doaj-art-8f464b125dab437796119bf2994952e12025-02-02T02:50:42ZengSciendoActa Pharmaceutica1846-95582020-06-0170214515910.2478/acph-2020-0024acph-2020-0024Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitorsZaher Nashwa Hafez0Mostafa Mohammed Ismail1Altaher Abdullah Yousef2Radiation Drug Research Department National Center for Radiation Research and Technology (NCRRT), Egyptian Atomic Energy Authority (EAEA), Cairo, EgyptDepartment of Pharmacology, College of Veterinary Medicine, Cairo University, Gizah, EgyptDepartment of Physiology, Biochemistry and Pharmacology, College of Veterinary Medicine, King Faisal University Alhasa, Kingdom of Saudi ArabiaMiddle East respiratory syndrome coronavirus (MERS-CoV) had emerged and spread because of the worldwide travel and inefficient healthcare provided for the infected patients in several countries. Herein we investigated the anti-MERS-CoV activity of newly synthesized sixteen halogenated triazole compounds through the inhibition of helicase activity using the FRET assay. All new compounds underwent justification for their target structures via microanalytical and spectral data. SAR studies were performed. Biological results revealed that the most potent compounds were 4-(cyclopent-1-en-3-ylamino)-5-(2-(4-iodophenyl)hydrazinyl)-4H-1,2,4-triazole-3-thiol (16) and 4-(cyclopent-1-en-3-ylamino)-5-[2-(4-chlorophenyl)hydrazinyl]-4H-1,2,4-triazole-3-thiol (12). In silico molecular docking of the most potent compounds was performed to the active binding site of MERS-CoV helicase nsp13. Molecular docking results are in agreement with experimental findings.https://doi.org/10.2478/acph-2020-0024triazole derivativesanti-mers-cov activitymers-cov helicasedocking |
| spellingShingle | Zaher Nashwa Hafez Mostafa Mohammed Ismail Altaher Abdullah Yousef Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors Acta Pharmaceutica triazole derivatives anti-mers-cov activity mers-cov helicase docking |
| title | Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors |
| title_full | Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors |
| title_fullStr | Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors |
| title_full_unstemmed | Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors |
| title_short | Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors |
| title_sort | design synthesis and molecular docking of novel triazole derivatives as potential cov helicase inhibitors |
| topic | triazole derivatives anti-mers-cov activity mers-cov helicase docking |
| url | https://doi.org/10.2478/acph-2020-0024 |
| work_keys_str_mv | AT zahernashwahafez designsynthesisandmoleculardockingofnoveltriazolederivativesaspotentialcovhelicaseinhibitors AT mostafamohammedismail designsynthesisandmoleculardockingofnoveltriazolederivativesaspotentialcovhelicaseinhibitors AT altaherabdullahyousef designsynthesisandmoleculardockingofnoveltriazolederivativesaspotentialcovhelicaseinhibitors |