Chemical bioinformatics study of Nonadec-7-ene-4-carboxylic acid derivatives via molecular docking, and molecular dynamic simulations to identify novel lead inhibitors of hepatitis c virus NS3/4a protease

Chemical bioinformatics study of Nonadec-7-ene-4-carboxylic acid derivatives via molecular docking, and molecular dynamic simulations to identify novel lead inhibitors of hepatitis c virus NS3/4a protease

One of the most common viruses in the world today is the hepatitis C virus (HCV). It is a virus with a wide range of characteristics, and it reproduces and evolves quickly. The nonstructural proteins (NS3/4a), are responsible for swift multiplication that causes genome variability. Voxilaprevir is a...

Full description

Bibliographic Details
Main Authors:	Stephen Ejeh, Adamu Uzairu, Gideon Adamu Shallangwa, Stephen Eyije Abechi, Muhammad Tukur Ibrahim, Ramith Ramu, Mohammed Al-Ghorbani
Format:	Article
Language:	English
Published:	Elsevier 2023-07-01
Series:	Scientific African
Subjects:	Virtual screening Molecular docking HCV NS3/4a Molecular dynamics simulation Binding energy
Online Access:	http://www.sciencedirect.com/science/article/pii/S2468227623000492

Similar Items

Computer-aided identification of a series of novel ligands showing high potency as hepatitis C virus NS3/4A protease inhibitors
by: Stephen Ejeh, et al.
Published: (2021-01-01)

Computational insight to design new potential hepatitis C virus NS5B polymerase inhibitors with drug-likeness and pharmacokinetic ADMET parameters predictions
by: Stephen Ejeh, et al.
Published: (2021-10-01)

Computational techniques in designing a series of 1,3,4-trisubstituted pyrazoles as unique hepatitis C virus entry inhibitors
by: Stephen Ejeh, et al.
Published: (2021-04-01)

In silico design and pharmacokinetics investigation of some novel hepatitis C virus NS5B inhibitors: pharmacoinformatics approach
by: Stephen Ejeh, et al.
Published: (2022-04-01)

In silico screening, pharmacokinetic, DFT, and dynamics simulation study of ant-hepatitis C virus compounds as potential NS5B Polymerase inhibitors
by: Stephen Ejeh, et al.
Published: (2024-03-01)

Molecular modeling and design of some β-amino alcohol grafted 1,4,5-trisubstituted 1,2,3-triazoles derivatives against chloroquine sensitive, 3D7 strain of Plasmodium falciparum
by: Zakari Ya'u Ibrahim, et al.
Published: (2021-01-01)

QSAR and molecular docking based design of some indolyl-3-ethanone-α-thioethers derivatives as Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) inhibitors
by: Zakari Ya’u Ibrahim, et al.
Published: (2020-06-01)

Molecular design of curcumin analogues with potent antioxidant properties and thermodynamic evaluation of their mechanism of free radical scavenge
by: Ikechukwu Ogadimma Alisi, et al.
Published: (2020-08-01)

QSAR and molecular docking studies of 1,3-dioxoisoindoline-4-aminoquinolines as potent antiplasmodium hybrid compounds
by: Aliyu Wappah Mahmud, et al.
Published: (2020-03-01)

A novel QSAR model for designing, evaluating,and predicting the anti-MES activity of new 1H-pyrazole-5-carboxylic acid derivatives
by: Adedirin Oluwaseye, et al.
Published: (2017-07-01)

Virtual screening and molecular dynamic simulations of the antimalarial derivatives of 2-anilino 4-amino substituted quinazolines docked against a Pf-DHODH protein target
by: Zakari Ya’u Ibrahim, et al.
Published: (2022-08-01)

Molecular docking studies, drug-likeness and in-silico ADMET prediction of some novel β-Amino alcohol grafted 1,4,5-trisubstituted 1,2,3-triazoles derivatives as elevators of p53 protein levels
by: Zakari Ya'u Ibrahim, et al.
Published: (2020-11-01)

QSAR AND MOLECULAR DOCKING BASED DESIGN OF SOME N-BENZYLACETAMIDE AS Γ-AMINOBUTYRATE-AMINOTRANSFERASE INHIBITORS
by: O. Adedirin, et al.
Published: (2018-01-01)

Molecular Docking Investigation, Pharmacokinetic Analysis, and Molecular Dynamic Simulation of Some Benzoxaborole-Benzimidazole Hybrids: An Approach to Identifying Superior Onchocerca Inhibitors
by: Fabian Audu Ugbe, et al.
Published: (2023-02-01)

Cloning and expression of NS3 helicase fragment of hepatitis C virus and the study of its immunoreactivity in HCV infected patients
by: Mahrou Sadri, et al.
Published: (2015-02-01)

Evaluación de un péptido quimérico NS4/NS5 para la detección de anticuerpos contra VHC
by: lvonne Gómez, et al.
Published: (2001-03-01)

QSAR, simulation techniques, and ADMET/pharmacokinetics assessment of a set of compounds that target MAO-B as anti-Alzheimer agent
by: Abduljelil Ajala, et al.
Published: (2023-01-01)

2D QSAR, design, docking study and ADMET of some N-aryl derivatives concerning inhibitory activity against Alzheimer disease
by: Abduljelil Ajala, et al.
Published: (2022-06-01)

Computational and pharmacokinetics studies of 1,3-dimethylbenzimidazolinone analogues of new proposed agent against Alzheimer's disease
by: Abduljelil Ajala, et al.
Published: (2022-04-01)

COMPUTATIONAL STUDIES OF SOME BISCOUMARIN AND BISCOUMARIN THIOUREA DERIVATIVES AS ⍺-GLUCOSIDASE INHIBITORS
by: Muhammad Tukur Ibrahim, et al.
Published: (2018-07-01)

First report on molecular docking analysis and drug resistance substitutions to approved HCV NS5A and NS5B inhibitors amongst Iranian patients
by: Zahra Hasanshahi, et al.
Published: (2021-11-01)

Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesized 2′-substituted triclosan derivatives
by: Zakari Ya'u Ibrahim, et al.
Published: (2020-09-01)

Novel 6-Aminoquinazolinone Derivatives as Potential Cross GT1-4 HCV NS5B Inhibitors
by: Tamer Nasr, et al.
Published: (2022-12-01)

Chemo-informatics applications in the design of novel 7-keto-sempervirol derivatives as SmCB1 inhibitors with potential for treatment of Schistosomiasis
by: Salim Bitrus Anyubaga, et al.
Published: (2024-01-01)

Molecular Docking Screening and Pharmacokinetic Studies of Some Boron-Pleuromutilin Analogues against Possible Targets of Wolbachia pipientis
by: Fabian Audu Ugbe, et al.
Published: (2022-10-01)

Monte Carlo Method and GA-MLR-Based QSAR Modeling of NS5A Inhibitors against the Hepatitis C Virus
by: Wissal Liman, et al.
Published: (2022-04-01)

A computational insight into endocrine disruption by polychlorinated biphenyls via non-covalent interactions with human nuclear receptors
by: Lukman K. Akinola, et al.
Published: (2021-05-01)

Association of multiple mutations in NS5A and NS5B genes and resistance to direct-acting antivirals in chronically infected Egyptian patients with Hepatitis C virus Genotype 4a
by: Gehad M. Mohamed, et al.
Published: (2024-02-01)

Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis
by: Fabian Audu Ugbe, et al.
Published: (2022-04-01)

Activity prediction, structure-based drug design, molecular docking, and pharmacokinetic studies of 1,4-dihydropyridines derivatives as α-amylase inhibitors
by: Khalifa S. Aminu, M.Sc., et al.
Published: (2024-04-01)

Pharmacokinetic predictions and docking studies of substituted aryl amine-based triazolopyrimidine designed inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH)
by: Zakari Ya’u Ibrahim, et al.
Published: (2021-07-01)

A Novel Approach to Develop New and Potent Inhibitors for the Simultaneous Inhibition of Protease and Helicase Activities of HCV NS3/4A Protease: A Computational Approach
by: Muhammad Riaz, et al.
Published: (2023-01-01)

Inhibition of Hepatitis C virus (HCV) Core protein- induced Cell Growth by Non-structural Protein 4A (NS4A) is Mediated by Mitochondrial Dysregulation
by: Denis Selimović, et al.
Published: (2008-02-01)

Ligand-based drug design of quinazolin-4(3H)-ones as breast cancer inhibitors using QSAR modeling, molecular docking, and pharmacological profiling
by: Sagiru Hamza Abdullahi, et al.
Published: (2023-08-01)

Discovery of Bispecific Lead Compounds from <i>Azadirachta indica</i> against ZIKA NS2B-NS3 Protease and NS5 RNA Dependent RNA Polymerase Using Molecular Simulations
by: Sanjay Kumar, et al.
Published: (2022-04-01)

Insight into the drug resistance mechanisms of GS-9669 caused by mutations of HCV NS5B polymerase via molecular simulation
by: Di Han, et al.
Published: (2021-01-01)

2D-QSAR, Docking, Molecular dynamics simulations with the MM/GBSA approaches against Grave's disease and PTPN22
by: Emmanuel Israel Edache, et al.
Published: (2023-08-01)

In silico evaluation of some 4-(quinolin-2-yl)pyrimidin-2-amine derivatives as potent V600E-BRAF inhibitors with pharmacokinetics ADMET and drug-likeness predictions
by: Abdullahi Bello Umar, et al.
Published: (2020-09-01)

A combined 2-D and 3-D QSAR modeling, molecular docking study, design, and pharmacokinetic profiling of some arylimidamide-azole hybrids as superior L. donovani inhibitors
by: Fabian Audu Ugbe, et al.
Published: (2022-06-01)

Virtual screening, pharmacokinetics, and molecular dynamics simulations studies to identify potent approved drugs for Chlamydia trachomatis treatment
by: Emmanuel Israel Edache, et al.
Published: (2021-10-01)