Quantum Dynamics and Bi Metal Force Field Parameterization Yielding Significant Antileishmanial Targets.

Ligands Antiprotozoal Agents / chemistry Meglumine Antimoniate Molecular Dynamics Simulation

Journal

Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060

Informations de publication

Date de publication:
27 02 2023
Historique:
pubmed: 3 2 2023
medline: 3 3 2023
entrez: 2 2 2023
Statut: ppublish

Résumé

Amid emerging drug resistance to metal inhibitors, high toxicity, and onerous drug delivery procedures, the computational design of alternate formulations encompassing functional metal-containing compounds greatly relies on large-scale atomistic simulations. Simulations particularly with Au(I), Ag, Bi(V), and Sb(V) pose a major challenge to elucidate their molecular mechanism due to the absence of force field parameters. This study thus quantum mechanically derives force field parameters of Bi(V) as an extension of the previous experimental study conducted on heteroleptic triorganobismuth(V) biscarboxylates of type [BiR

Identifiants

DOI: 10.1021/acs.jcim.2c01100 PMID: 36730993
pubmed: 36730993
doi: 10.1021/acs.jcim.2c01100
doi:

Substances chimiques

Ligands 0
Antiprotozoal Agents 0
Meglumine Antimoniate 75G4TW236W

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

1371-1385

Auteurs

Naila Zaman (N)

Computational Biology Lab, National Center for Bioinformatics, Quaid-i-Azam University, Islamabad45320, Pakistan.
ORCID: 0000-0002-0664-6545

Syed Sikander Azam (SS)

Computational Biology Lab, National Center for Bioinformatics, Quaid-i-Azam University, Islamabad45320, Pakistan.
ORCID: 0000-0001-5624-6120

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Classifications MeSH

questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Produits chimiques de laboratoire › Ligands › Quantum Dynamics and Bi Metal Force Field...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Utilisations thérapeutiques › Anti-infectieux › Antiparasitaires › Antiprotozoaires › Quantum Dynamics and Bi Metal Force Field...
questionsmedicales.fr › Glucides › Polyols › Sorbitol › Méglumine › Antimoniate de méglumine › Quantum Dynamics and Bi Metal Force Field...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Quantum Dynamics and Bi Metal Force Field...