In silico screening, pharmacokinetic, DFT, and dynamics simulation study of ant-hepatitis C virus compounds as potential NS5B Polymerase inhibitors
Cirrhosis, hepatocellular carcinoma, and other serious liver diseases are caused by the hepatitis C virus (HCV) infection. An oral NS5B inhibitor for the therapy of HCV called Sofosbuvir has received approval. However, its high cost and numerous side effects are emphasized. Therefore, alternative HC...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2024-03-01
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| Series: | Scientific African |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2468227624000474 |
| _version_ | 1797277288332525568 |
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| author | Stephen Ejeh Adamu Uzairu Gideon Adamu Shallangwa Stephen Eyije Abechi Muhammad Tukur Ibrahim |
| author_facet | Stephen Ejeh Adamu Uzairu Gideon Adamu Shallangwa Stephen Eyije Abechi Muhammad Tukur Ibrahim |
| author_sort | Stephen Ejeh |
| collection | DOAJ |
| description | Cirrhosis, hepatocellular carcinoma, and other serious liver diseases are caused by the hepatitis C virus (HCV) infection. An oral NS5B inhibitor for the therapy of HCV called Sofosbuvir has received approval. However, its high cost and numerous side effects are emphasized. Therefore, alternative HCV cures that are affordable and side-effect-free must be explored. This research aimed at screening novel bioactive plant molecules as potent HCV inhibitors from databases by exploring the drug kinetic model through the molecular docking, ADMET prediction, density functional theory (DFT) and dynamics simulation approach to identify lead compounds and gave insight into the mechanism of its reaction. The findings indicated that 4 out of 80 screened compounds were chosen as active candidate hits with the most active molecule having PubChem CID 5280445 which is Flavonoid isolated from Eclipta alba displaying the best pharmacokinetics characteristics and kinetic potency as compared with the standard drug sofosbuvir. The compounds' recommendation for a confirmatory biological evaluation was prompted by the predictive kinetic analysis's further justification of the compounds as potential hit molecules through molecular dynamics (MD) with the variable analyzed pointing out the stability of the complexes. |
| first_indexed | 2024-03-07T15:46:30Z |
| format | Article |
| id | doaj.art-7413ff477977473fb74bce93b2a0208e |
| institution | Directory Open Access Journal |
| issn | 2468-2276 |
| language | English |
| last_indexed | 2024-03-07T15:46:30Z |
| publishDate | 2024-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Scientific African |
| spelling | doaj.art-7413ff477977473fb74bce93b2a0208e2024-03-05T04:30:37ZengElsevierScientific African2468-22762024-03-0123e02102In silico screening, pharmacokinetic, DFT, and dynamics simulation study of ant-hepatitis C virus compounds as potential NS5B Polymerase inhibitorsStephen Ejeh0Adamu Uzairu1Gideon Adamu Shallangwa2Stephen Eyije Abechi3Muhammad Tukur Ibrahim4Corresponding author.; Department of Chemistry, Ahmadu Bello University P.M.B 1045, Zaria, NigeriaDepartment of Chemistry, Ahmadu Bello University P.M.B 1045, Zaria, NigeriaDepartment of Chemistry, Ahmadu Bello University P.M.B 1045, Zaria, NigeriaDepartment of Chemistry, Ahmadu Bello University P.M.B 1045, Zaria, NigeriaDepartment of Chemistry, Ahmadu Bello University P.M.B 1045, Zaria, NigeriaCirrhosis, hepatocellular carcinoma, and other serious liver diseases are caused by the hepatitis C virus (HCV) infection. An oral NS5B inhibitor for the therapy of HCV called Sofosbuvir has received approval. However, its high cost and numerous side effects are emphasized. Therefore, alternative HCV cures that are affordable and side-effect-free must be explored. This research aimed at screening novel bioactive plant molecules as potent HCV inhibitors from databases by exploring the drug kinetic model through the molecular docking, ADMET prediction, density functional theory (DFT) and dynamics simulation approach to identify lead compounds and gave insight into the mechanism of its reaction. The findings indicated that 4 out of 80 screened compounds were chosen as active candidate hits with the most active molecule having PubChem CID 5280445 which is Flavonoid isolated from Eclipta alba displaying the best pharmacokinetics characteristics and kinetic potency as compared with the standard drug sofosbuvir. The compounds' recommendation for a confirmatory biological evaluation was prompted by the predictive kinetic analysis's further justification of the compounds as potential hit molecules through molecular dynamics (MD) with the variable analyzed pointing out the stability of the complexes.http://www.sciencedirect.com/science/article/pii/S2468227624000474Drug kineticsPlant-derived moleculesEclipta alba |
| spellingShingle | Stephen Ejeh Adamu Uzairu Gideon Adamu Shallangwa Stephen Eyije Abechi Muhammad Tukur Ibrahim In silico screening, pharmacokinetic, DFT, and dynamics simulation study of ant-hepatitis C virus compounds as potential NS5B Polymerase inhibitors Scientific African Drug kinetics Plant-derived molecules Eclipta alba |
| title | In silico screening, pharmacokinetic, DFT, and dynamics simulation study of ant-hepatitis C virus compounds as potential NS5B Polymerase inhibitors |
| title_full | In silico screening, pharmacokinetic, DFT, and dynamics simulation study of ant-hepatitis C virus compounds as potential NS5B Polymerase inhibitors |
| title_fullStr | In silico screening, pharmacokinetic, DFT, and dynamics simulation study of ant-hepatitis C virus compounds as potential NS5B Polymerase inhibitors |
| title_full_unstemmed | In silico screening, pharmacokinetic, DFT, and dynamics simulation study of ant-hepatitis C virus compounds as potential NS5B Polymerase inhibitors |
| title_short | In silico screening, pharmacokinetic, DFT, and dynamics simulation study of ant-hepatitis C virus compounds as potential NS5B Polymerase inhibitors |
| title_sort | in silico screening pharmacokinetic dft and dynamics simulation study of ant hepatitis c virus compounds as potential ns5b polymerase inhibitors |
| topic | Drug kinetics Plant-derived molecules Eclipta alba |
| url | http://www.sciencedirect.com/science/article/pii/S2468227624000474 |
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