Structure-based virtual screening, molecular dynamics simulation and

Nicotinamide Phosphoribosyltransferase Molecular Dynamics Simulation Enzyme Inhibitors / pharmacology Niacinamide Thermodynamics Molecular Docking Simulation
MM-GBSA MTT assay NAMPT molecular dynamics virtual screening

Journal

Journal of biomolecular structure & dynamics
ISSN: 1538-0254
Titre abrégé: J Biomol Struct Dyn
Pays: England
ID NLM: 8404176

Informations de publication

Date de publication:
2022
Historique:
pubmed: 8 7 2021
medline: 17 12 2022
entrez: 7 7 2021
Statut: ppublish

Résumé

Nicotinamide phosphoribosyltransferase (NAMPT) is a bottleneck enzyme that plays a key role in recycling nicotinamide to maintain the adequate NAD + level inside the cell. It involves maintaining the cellular bioenergetics and providing a necessary substrate for functions essential to rapidly proliferating the cancer cells. Therefore, inhibition of NAMPT appears as a therapeutic potential for cancer treatment. Here, the vast virtual screening followed by focused docking and

Identifiants

DOI: 10.1080/07391102.2021.1943526 PMID: 34229568
pubmed: 34229568
doi: 10.1080/07391102.2021.1943526
doi:

Substances chimiques

Nicotinamide Phosphoribosyltransferase EC 2.4.2.12
Enzyme Inhibitors 0
Niacinamide 25X51I8RD4

Types de publication

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

Langues

eng

Sous-ensembles de citation

IM

Pagination

10332-10344

Auteurs

Shruti Panwar (S)

Translational Health Science and Technology Institute (THSTI), Faridabad, Haryana, India.

Anita Kumari (A)

Translational Health Science and Technology Institute (THSTI), Faridabad, Haryana, India.

Hitesh Kumar (H)

Translational Health Science and Technology Institute (THSTI), Faridabad, Haryana, India.
Delhi Pharmaceutical Sciences and Research University (DPSRU), New Delhi, India.

Anoop Kumar Tiwari (AK)

Translational Health Science and Technology Institute (THSTI), Faridabad, Haryana, India.
Delhi Pharmaceutical Sciences and Research University (DPSRU), New Delhi, India.

Prabhanshu Tripathi (P)

Translational Health Science and Technology Institute (THSTI), Faridabad, Haryana, India.
CSIR-Indian Institute of Toxicology Research, Lucknow, India.

Shailendra Asthana (S)

Translational Health Science and Technology Institute (THSTI), Faridabad, Haryana, India.

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Classifications MeSH

questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Transferases › Glycosyltransferase › Pentosyltransferases › Nicotinamide phosphoribosyltransferase › Structure-based virtual screening, molecular...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Structure-based virtual screening, molecular...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Antienzymes › Structure-based virtual screening, molecular...
questionsmedicales.fr › Composés hétérocycliques › Composés hétéromonocycliques › Pyridines › Acides nicotiniques › Nicotinamide › Structure-based virtual screening, molecular...
questionsmedicales.fr › Phénomènes physiques › Thermodynamique › Structure-based virtual screening, molecular...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Structure-based virtual screening, molecular...