Screening of potential inhibitors of <i>Leishmania major</i> N-myristoyltransferase from <i>Azadirachta indica</i> phytochemicals for leishmaniasis drug discovery by molecular docking, molecular dynamics simulation and density functional theory methods.

Tewari, Disha; Rawat, Kalpana; Bisht, Amisha; Almoyad, Mohammad Ali Abdullah; Wahab, Shadma; Chandra, Subhash; Pande, Veena

Screening of potential inhibitors of Leishmania major N-myristoyltransferase from Azadirachta indica phytochemicals for leishmaniasis drug discovery by molecular docking, molecular dynamics simulation and density functional theory methods.

Tewari, Disha; Rawat, Kalpana; Bisht, Amisha; Almoyad, Mohammad Ali Abdullah; Wahab, Shadma; Chandra, Subhash; Pande, Veena.

Afiliación

Tewari D; Department of Biotechnology, Kumaun University, Bhimtal, Uttarakhand, India.
Rawat K; Computational Biology & Biotechnology Laboratory, Department of Botany, Soban Singh Jeena University, Almora, Uttarakhand, India.
Bisht A; Department of Botany, P.G. College Bageshwar, Soban Singh Jeena University, Almora, Uttarakhand, India.
Almoyad MAA; Department of Basic Medical Sciences, College of Applied Medical Sciences, King Khalid University, Abha, Khamis Mushyt, Saudi Arabia.
Wahab S; Department of Pharmacognosy, College of Pharmacy, King Khalid University, Abha, Saudi Arabia.
Chandra S; Computational Biology & Biotechnology Laboratory, Department of Botany, Soban Singh Jeena University, Almora, Uttarakhand, India.
Pande V; Department of Biotechnology, Kumaun University, Bhimtal, Uttarakhand, India.

J Biomol Struct Dyn ; : 1-18, 2023 Nov 03.

Article en En | MEDLINE | ID: mdl-37922151

Palabras clave

A. indica; Leishmania major NMT; MD simulation; dFT; molecular docking

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Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: J Biomol Struct Dyn Año: 2023 Tipo del documento: Article País de afiliación: India