Article

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

2020-06-22

Abstract excerpt

<title>Abstract</title> Antimicrobial resistance (AMR) is one of the most serious global public health threats as it compromises the successful treatment of deadly infectious diseases like tuberculosis. New therapeutics are constantly needed but it takes a long time and is expensive to explore new biochemical space. One way to address this issue is to repurpose the validated targets and identify novel chemotyp...

Topics

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

Identifiers and source

Literature Corpus work: b1a388d9-2af7-594d-a5e5-8e129ab1abbe
DOI: 10.21203/rs.3.rs-37081/v1

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

Hybrid Dynamic Pharmacophore Models as Effective Tools to Identify Novel Chemotypes for Anti-tb Inhibitor Design: a Case Study With Mtb-dapbDOI 10.21203/rs.3.rs-37081/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

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

Integrating structure-guided and fragment-based inhibitor design to combat bedaquiline resistant Mycobacterium tuberculosis: a molecular dynamics study.Semantic proximity Read

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

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

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

Computational structure-guided approach to simulate delamanid and pretomanid binding to mycobacterial F420 redox cycling proteins: identification of key determinants of resistance.Semantic proximity Read

In silico virtual screening for the identification of novel inhibitors against dihydrodipicolinate reductase (DapB) of Mycobacterium tuberculosis , a key enzyme of diaminopimelate pathwaySemantic proximity Read

Molecular docking and simulation study for synthesis of alternative dapsone derivative as a newer antileprosy drug in multidrug therapy.Semantic proximity Read

DapB is a conserved target for tackling antimicrobial resistance in Mycobacterium tuberculosis.Semantic proximity Read