Combined Pharmacophore Modeling, 3D-QSAR, Molecular Docking and Molecular Dynamics Study on Indolyl-aryl-sulfone Derivatives as New HIV1 Inhibitors

Combined Pharmacophore Modeling, 3D-QSAR, Molecular Docking and Molecular Dynamics Study on Indolyl-aryl-sulfone Derivatives as New HIV1 Inhibitors

The present study deals with the in silico of 45 indolyl-aryl-sulfones known as anti-HIV1. The data were collected from recent previously reported inhibitors and divided into a sub-set of 33 compounds as the training set and the remaining 12 compounds were kept in the test set. The selected pharmaco...

Full description

Bibliographic Details
Main Authors:	Mebarka Ouassaf, Faizan Abul Qais, Salah Belaidi, Mohamed Bakhouch, Ahmed Said Mohamed, Samir Chtita
Format:	Article
Language:	English
Published:	Slovenian Chemical Society 2022-06-01
Series:	Acta Chimica Slovenica
Subjects:	indolyl-aryl-sulfone hiv-1 inhibitor pharmacophore 3d-qsar molecular docking molecular dynamics.
Online Access:	https://journals.matheo.si/index.php/ACSi/article/view/7427

Similar Items

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)

Design of new molecules against cervical cancer using DFT, theoretical spectroscopy, 2D/3D-QSAR, molecular docking, pharmacophore and ADMET investigations
by: Said El Rhabori, et al.
Published: (2024-02-01)

Ligand-based pharmacophore modeling and QSAR approach to identify potential dengue protease inhibitors
by: Anushka A. Poola, et al.
Published: (2023-02-01)

Pharmacophore, QSAR, molecular docking, molecular dynamics and ADMET study of trisubstituted benzimidazole derivatives as potent anti-tubercular agents
by: Anguraj Moulishankar, et al.
Published: (2024-06-01)

Discovery of potential FGFR3 inhibitors via QSAR, pharmacophore modeling, virtual screening and molecular docking studies against bladder cancer
by: Mahmoud Ganji, et al.
Published: (2023-02-01)

Pharmacophore model, docking, QSAR, and molecular dynamics simulation studies of substituted cyclic imides and herbal medicines as COX-2 inhibitors
by: Nathalie Moussa, et al.
Published: (2021-04-01)

Combined 3D-QSAR and Molecular Docking Analysis of Thienopyrimidine Derivatives as Staphylococcus aureus Inhibitors
by: Mebarka Ouassaf, et al.
Published: (2021-06-01)

Deciphering the Interactions of Bioactive Compounds in Selected Traditional Medicinal Plants against Alzheimer’s Diseases via Pharmacophore Modeling, Auto-QSAR, and Molecular Docking Approaches
by: Oluwafemi Adeleke Ojo, et al.
Published: (2021-04-01)

Perceiving the Concealed and Unreported Pharmacophoric Features of the 5-Hydroxytryptamine Receptor Using Balanced QSAR Analysis
by: Syed Nasir Abbas Bukhari, et al.
Published: (2022-07-01)

3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Dynamics Simulations for the Identification of Spleen Tyrosine Kinase Inhibitors
by: Vikas Kumar, et al.
Published: (2022-06-01)

Predictive Modeling of Antioxidant Coumarin Derivatives Using Multiple Approaches: Descriptor-Based QSAR, 3D-Pharmacophore Mapping, and HQSAR
by: Indrani MITRA, et al.
Published: (2016-09-01)

Computational studies of pyrimidine derivatives as inhibitors of human σ1 receptor using 3D-QSAR analysis, molecular docking, ADMET properties and DFT investigation
by: Maroua Fattouche, et al.
Published: (2024-06-01)

Identification of Novel HBV/HDV Entry Inhibitors by Pharmacophore- and QSAR-Guided Virtual Screening
by: Michael Kirstgen, et al.
Published: (2021-07-01)

Cheminformatics approaches to predict the bioactivity and to discover the pharmacophoric traits crucial to block NF-κB
by: Rahul D. Jawarkar, et al.
Published: (2024-12-01)

Synthesis, Molecular Docking, and Biofilm Formation Inhibitory Activity of Bis(Indolyl)Pyridines Analogues of the Marine Alkaloid Nortopsentin
by: Heba M. Abo-Salem, et al.
Published: (2021-07-01)

Identification of PLK1-PBD Inhibitors from the Library of Marine Natural Products: 3D QSAR Pharmacophore, ADMET, Scaffold Hopping, Molecular Docking, and Molecular Dynamics Study
by: Nan Zhou, et al.
Published: (2024-02-01)

LIGAND BASED PHARMACOPHORE MODELING AND QSAR ANALYSIS OF HETEROCYCLIC DIAMIDINE DERIVATIVES AS ANTI-PARASITIC DNA MINOR GROOVE BINDERS
by: Subhadip Banerjee, et al.
Published: (2013-12-01)

Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation
by: Stefan Michael Kohlbacher, et al.
Published: (2022-09-01)

QPHAR: quantitative pharmacophore activity relationship: method and validation
by: Stefan M. Kohlbacher, et al.
Published: (2021-08-01)

3D-QSAR modeling and pharmacophore study of serotonin 5HT-₂A receptors antagonists
by: Antonijević Mirjana, et al.
Published: (2017-01-01)

Design of a new potent Alzheimer's disease inhibitor based on QSAR, molecular docking and molecular dynamics investigations
by: Meriem Khedraoui, et al.
Published: (2023-12-01)

Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations
by: Samir Chtita, et al.
Published: (2022-10-01)

Design of New Derivatives of Dimedone Molecules Using QSAR and Docking Molecular
by: Khaoula Mkhayar, et al.
Published: (2022-11-01)

Design, 3D-QSAR, molecular docking, ADMET, molecular dynamics and MM-PBSA simulations for new anti-breast cancer agents
by: Said El Rhabori, et al.
Published: (2024-06-01)

Pharmacophore-based virtual screening, molecular docking, and molecular dynamics investigation for the identification of novel, marine aromatase inhibitors
by: Mohamed A. Kotb, et al.
Published: (2024-11-01)

A structural approach to investigate halogen substituted MAO-B inhibitors using QSAR modeling, molecular dynamics, and conceptual DFT analysis
by: Naseer Maliyakkal, et al.
Published: (2023-07-01)

Identification of coumarin derivatives targeting acetylcholinesterase for Alzheimer's disease by field-based 3D-QSAR, pharmacophore model-based virtual screening, molecular docking, MM/GBSA, ADME and MD Simulation study
by: Bikram Saha, et al.
Published: (2024-01-01)

Novel glitazones as PPARγ agonists: molecular design, synthesis, glucose uptake activity and 3D QSAR studies
by: Subhankar P. Mandal, et al.
Published: (2018-12-01)

Identification of Potent Acetylcholinesterase Inhibitors as New Candidates for Alzheimer Disease via Virtual Screening, Molecular Docking, Dynamic Simulation, and Molecular Mechanics–Poisson–Boltzmann Surface Area Calculations
by: Hind Yassmine Chennai, et al.
Published: (2024-03-01)

In Silico Analysis for Exploring the Potential Inhibitors Against Breast Cancer (MCF7) Using Curcumin Analogue Compounds
by: Neni Frimayanti, et al.
Published: (2024-06-01)

3D-QSAR study and development of pharmacophore for serotonin 5-HT2A receptors agonists
by: Radan Milica, et al.
Published: (2017-01-01)

Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study
by: Ratul Bhowmik, et al.
Published: (2023-08-01)

Combined 3D-QSAR, molecular docking, ADMET, and drug-likeness scoring of novel diaminodihydrotriazines as potential antimalarial agents
by: Nedjla Khelfa, et al.
Published: (2024-06-01)

Corrigendum: Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study
by: Ratul Bhowmik, et al.
Published: (2024-01-01)

3D-QSAR-based pharmacophore determination and design of novel DPP-4 inhibitors
by: Rogić Sanja, et al.
Published: (2022-01-01)

Mechanochemical synthesis of indolyl chalcones with antiproliferative activity
by: Zuzana Kudličková, et al.
Published: (2022-04-01)

ANN-QSAR, Molecular Docking, ADMET Predictions, and Molecular Dynamics Studies of Isothiazole Derivatives to Design New and Selective Inhibitors of HCV Polymerase NS5B
by: Maroua Fattouche, et al.
Published: (2024-12-01)

Copper-catalyzed N-arylation of bis(indolyl)methanes: the first approach for the synthesis of unsymmetrical N-aryl bis(indolyl)methanes by C–N cross-coupling reaction
by: Hassani Bagheri, Fatemeh, et al.
Published: (2021-09-01)

In Silico Exploration of Aryl Halides Analogues as CheckpointKinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study,and ADMET Screening
by: Adib Ghaleb, et al.
Published: (2019-02-01)

Identification of Novel Src Inhibitors: Pharmacophore-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations
by: Yi Zhang, et al.
Published: (2020-09-01)