Article

Computational approaches: Atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted Anti-tubercular agents

2024-03-05

Abstract excerpt

<title>Abstract</title> Tuberculosis (TB) has become the biggest threat towards human society due to the rapid rise in resistance of the causative bacteria Mycobacterium tuberculosis (MTB) against the available anti-tubercular drugs. There is an urgent need to design new multi-targeted anti-tubercular agents to overcome the resistance species of MTB through computational design tools. With this aim in the pres...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work: bd4e72b7-6646-5081-9ca7-ab63c7696b81
DOI: 10.21203/rs.3.rs-4002518/v1

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

Computational approaches: Atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted Anti-tubercular agentsDOI 10.21203/rs.3.rs-4002518/v1Read

Hybrid Dynamic Pharmacophore Models as Effective Tools to Identify Novel Chemotypes for Anti-tb Inhibitor Design: a Case Study With Mtb-dapbSemantic proximity Read

Hybrid dynamic pharmacophore models as effective tools to identify novel chemotypes for anti-TB inhibitor design: A case study with Mtb-DapBSemantic proximity Read

Exploration of potential inhibitors for tuberculosis via structure‐based drug design, molecular docking, and molecular dynamics simulation studiesSemantic proximity Read

In silico discovery of potential drug molecules to improve the treatment of isoniazid-resistant Mycobacterium tuberculosis.Semantic proximity Read

Docking Molecular analysis of potential Drug Paritaprevir against Mycobacterium tuberculosis (Mtb)Semantic proximity Read

Molecular docking, molecular dynamics simulations and binding free energy studies of interactions between Mycobacterium tuberculosis Pks13, PknG and bioactive constituents of extremophilic bacteriaSemantic proximity Read

Target Prediction for an Open Access Set of Compounds Active against Mycobacterium tuberculosisSemantic proximity Read

Structure-based in silico approaches for drug discovery against Mycobacterium tuberculosisSemantic proximity Read

Computational discovery of potent drugs to improve the treatment of pyrazinamide resistant Mycobacterium tuberculosis mutants.Semantic proximity Read

Ensemble-based virtual screening of Mycobacterium tuberculosis ClpC1 inhibitorsSemantic proximity Read

Molecular docking, validation, dynamic simulation and pharmacokinetic prediction of natural compounds against Mycobacterium tuberculosis Beta-lactamase BlaCSemantic proximity Read

Exploring natural products library to identify potential inhibitors targeting isoniazid-resistant tuberculosis.Semantic proximity Read