Computational investigation of potent inhibitors against YsxC: structure-based pharmacophore modeling, molecular docking, molecular dynamics, and binding free energy.

Kumari, Reena; Rathi, Ravi; Pathak, Seema R; Dalal, Vikram

Kumari, Reena; Rathi, Ravi; Pathak, Seema R; Dalal, Vikram.

Afiliación

Kumari R; Department of Mathematics and Statistics, Swami Vivekanand Subharti University, Meerut, India.
Rathi R; Amity School of Applied Sciences, Amity University Haryana, Haryana, India.
Pathak SR; Amity School of Applied Sciences, Amity University Haryana, Haryana, India.
Dalal V; Department of Anesthesiology, Washington University in St. Louis, St. Louis, MO, USA.

J Biomol Struct Dyn ; 41(3): 930-941, 2023 02.

Article en En | MEDLINE | ID: mdl-34913841

Asunto(s)

Simulación de Dinámica Molecular; Farmacóforo; Simulación del Acoplamiento Molecular; Staphylococcus aureus; Guanosina Trifosfato; Ligandos

Palabras clave

MMPBSA; Staphylococcus aureus; YsxC; molecular dynamics simulation; pharmacophore modeling

Texto completo

Imprimir

XML

PubMed Links

Buscar en Google

Texto completo: 1 Bases de datos: MEDLINE Asunto principal: Simulación de Dinámica Molecular / Farmacóforo Idioma: En Revista: J Biomol Struct Dyn Año: 2023 Tipo del documento: Article País de afiliación: India

Texto completo

Imprimir

XML

PubMed Links

Buscar en Google