Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication

Hepatitis B virus (HBV) is the world’s most prevalent chronic viral infection. More than 350 million individuals are chronic carriers of the virus, with an estimated 2 billion infected persons. For instance, the role of HBx protein in attachment and infection is very obvious and consequently deemed...

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Autores principales:	Abbas Khan, Omar Ahsan, Dong-Qing Wei, Jawad Khaliq Ansari, Muzammil Hasan Najmi, Khalid Muhammad, Yasir Waheed
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	HBV carbon nanotubes docking IFD simulation free energy calculation Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/f8844f3ddb644da8b54e9c107afcbdd9
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spelling	oai:doaj.org-article:f8844f3ddb644da8b54e9c107afcbdd92021-11-11T18:26:56ZComputational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication10.3390/molecules262164331420-3049https://doaj.org/article/f8844f3ddb644da8b54e9c107afcbdd92021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6433https://doaj.org/toc/1420-3049Hepatitis B virus (HBV) is the world’s most prevalent chronic viral infection. More than 350 million individuals are chronic carriers of the virus, with an estimated 2 billion infected persons. For instance, the role of HBx protein in attachment and infection is very obvious and consequently deemed as an important druggable target. Targeting the interface and discovering novel drugs greatly advanced the field of therapeutics development. Therefore, in the current study, HBx to Bcl-xL is abrogated on high-affinity carbon nanotubes using computational structural biology tools. Our analysis revealed that among the total 62 carbon fullerenes, only 13 compounds exhibited inhibitory activity against HBx, which was further confirmed through IFD-based rescoring. Structural dynamics investigation revealed stable binding, compactness, and hydrogen bonds reprogramming. Moreover, the binding free energy calculation results revealed that the top hits1-4 possess the total binding energy of −54.36 kcal/mol (hit1), −50.81 kcal/mol (hit2), −47.09 kcal/mol (hit3), and −45.59 kcal/mol for hit4. In addition, the predicted K<sub>D</sub> values and bioactivity scores further validated the inhibitory potential of these top hits. The identified compounds need further in vitro and in vivo validation to aid the treatment process of HBV.Abbas KhanOmar AhsanDong-Qing WeiJawad Khaliq AnsariMuzammil Hasan NajmiKhalid MuhammadYasir WaheedMDPI AGarticleHBVcarbon nanotubesdockingIFDsimulationfree energy calculationOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6433, p 6433 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	HBV carbon nanotubes docking IFD simulation free energy calculation Organic chemistry QD241-441
spellingShingle	HBV carbon nanotubes docking IFD simulation free energy calculation Organic chemistry QD241-441 Abbas Khan Omar Ahsan Dong-Qing Wei Jawad Khaliq Ansari Muzammil Hasan Najmi Khalid Muhammad Yasir Waheed Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication
description	Hepatitis B virus (HBV) is the world’s most prevalent chronic viral infection. More than 350 million individuals are chronic carriers of the virus, with an estimated 2 billion infected persons. For instance, the role of HBx protein in attachment and infection is very obvious and consequently deemed as an important druggable target. Targeting the interface and discovering novel drugs greatly advanced the field of therapeutics development. Therefore, in the current study, HBx to Bcl-xL is abrogated on high-affinity carbon nanotubes using computational structural biology tools. Our analysis revealed that among the total 62 carbon fullerenes, only 13 compounds exhibited inhibitory activity against HBx, which was further confirmed through IFD-based rescoring. Structural dynamics investigation revealed stable binding, compactness, and hydrogen bonds reprogramming. Moreover, the binding free energy calculation results revealed that the top hits1-4 possess the total binding energy of −54.36 kcal/mol (hit1), −50.81 kcal/mol (hit2), −47.09 kcal/mol (hit3), and −45.59 kcal/mol for hit4. In addition, the predicted K<sub>D</sub> values and bioactivity scores further validated the inhibitory potential of these top hits. The identified compounds need further in vitro and in vivo validation to aid the treatment process of HBV.
format	article
author	Abbas Khan Omar Ahsan Dong-Qing Wei Jawad Khaliq Ansari Muzammil Hasan Najmi Khalid Muhammad Yasir Waheed
author_facet	Abbas Khan Omar Ahsan Dong-Qing Wei Jawad Khaliq Ansari Muzammil Hasan Najmi Khalid Muhammad Yasir Waheed
author_sort	Abbas Khan
title	Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication
title_short	Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication
title_full	Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication
title_fullStr	Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication
title_full_unstemmed	Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication
title_sort	computational evaluation of abrogation of hbx-bcl-xl complex with high-affinity carbon nanotubes (fullerene) to halt the hepatitis b virus replication
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/f8844f3ddb644da8b54e9c107afcbdd9
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Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication

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