Advancements in small molecule drug design: A structural perspective.

Molecular Docking Simulation Ligands Drug Design Proteins / metabolism Molecular Structure
drug design molecular docking small molecule drugs three-dimensional protein structures virtual screening

Journal

Drug discovery today
ISSN: 1878-5832
Titre abrégé: Drug Discov Today
Pays: England
ID NLM: 9604391

Informations de publication

Date de publication:
10 2023
Historique:
received: 23 04 2023
revised: 19 07 2023
accepted: 27 07 2023
pmc-release: 01 10 2024
medline: 5 10 2023
pubmed: 4 8 2023
entrez: 3 8 2023
Statut: ppublish

Résumé

In this review, we outline recent advancements in small molecule drug design from a structural perspective. We compare protein structure prediction methods and explore the role of the ligand binding pocket in structure-based drug design. We examine various structural features used to optimize drug candidates, including functional groups, stereochemistry, and molecular weight. Computational tools such as molecular docking and virtual screening are discussed for predicting and optimizing drug candidate structures. We present examples of drug candidates designed based on their molecular structure and discuss future directions in the field. By effectively integrating structural information with other valuable data sources, we can improve the drug discovery process, leading to the identification of novel therapeutics with improved efficacy, specificity, and safety profiles.

Identifiants

DOI: 10.1016/j.drudis.2023.103730 PMID: 37536390 PMC: PMC10543554
pubmed: 37536390
pii: S1359-6446(23)00246-5
doi: 10.1016/j.drudis.2023.103730
pmc: PMC10543554
mid: NIHMS1922986
pii:
doi:

Substances chimiques

Ligands 0
Proteins 0

Types de publication

Journal Article Review Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S.

Langues

eng

Sous-ensembles de citation

IM

Pagination

103730

Subventions

Organisme : NCATS NIH HHS
ID : UL1 TR000124
Pays : United States
Organisme : NCI NIH HHS
ID : SC1 CA200517
Pays : United States
Organisme : NCI NIH HHS
ID : U54 CA143930
Pays : United States
Organisme : NCI NIH HHS
ID : U54 CA143931
Pays : United States
Organisme : NIGMS NIH HHS
ID : SC1 GM135050
Pays : United States
Organisme : NCI NIH HHS
ID : U56 CA101599
Pays : United States
Organisme : NIMHD NIH HHS
ID : U54 MD007598
Pays : United States

Informations de copyright

Copyright © 2023 Elsevier Ltd. All rights reserved.

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Auteurs

Ke Wu (K)

Division of Cancer Research and Training, Department of Internal Medicine, Charles R. Drew University of Medicine and Science, David Geffen UCLA School of Medicine and UCLA Jonsson Comprehensive Cancer Center, Los Angeles, CA 90095, USA.

Eduard Karapetyan (E)

Division of Cancer Research and Training, Department of Internal Medicine, Charles R. Drew University of Medicine and Science, David Geffen UCLA School of Medicine and UCLA Jonsson Comprehensive Cancer Center, Los Angeles, CA 90095, USA.

John Schloss (J)

Division of Cancer Research and Training, Department of Internal Medicine, Charles R. Drew University of Medicine and Science, David Geffen UCLA School of Medicine and UCLA Jonsson Comprehensive Cancer Center, Los Angeles, CA 90095, USA; School of Pharmacy, American University of Health Sciences, Signal Hill, CA 90755, USA.

Jaydutt Vadgama (J)

Division of Cancer Research and Training, Department of Internal Medicine, Charles R. Drew University of Medicine and Science, David Geffen UCLA School of Medicine and UCLA Jonsson Comprehensive Cancer Center, Los Angeles, CA 90095, USA; School of Pharmacy, American University of Health Sciences, Signal Hill, CA 90755, USA. Electronic address: jayvadgama@cdrewu.edu.

Yong Wu (Y)

Division of Cancer Research and Training, Department of Internal Medicine, Charles R. Drew University of Medicine and Science, David Geffen UCLA School of Medicine and UCLA Jonsson Comprehensive Cancer Center, Los Angeles, CA 90095, USA. Electronic address: yongwu@ucla.edu.

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Classifications MeSH

questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Advancements in small molecule drug design: A...
questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Produits chimiques de laboratoire › Ligands › Advancements in small molecule drug design: A...
questionsmedicales.fr › Techniques d'investigation › Développement de médicament › Découverte de médicament › Conception de médicament › Advancements in small molecule drug design: A...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Advancements in small molecule drug design: A...
questionsmedicales.fr › Phénomènes chimiques › Structure moléculaire › Advancements in small molecule drug design: A...