New tetrahydroisoquinoline-4-carbonitrile derivatives as potent agents against cyclin-dependent kinases, crystal structures, and computational studies.

Hydrogen Bonding Crystallography, X-Ray Molecular Docking Simulation Cyclin-Dependent Kinases / antagonists & inhibitors Tetrahydroisoquinolines / chemistry Molecular Conformation Protein Kinase Inhibitors / chemistry Models, Molecular Nitriles / chemistry Molecular Dynamics Simulation Molecular Structure Structure-Activity Relationship Humans
ADMET CDK5A1 MD simulation NBO QTAIM Tetrahydroisoquinoline molecular docking

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:
Jul 2024
Historique:
medline: 20 5 2024
pubmed: 20 5 2024
entrez: 19 5 2024
Statut: ppublish

Résumé

The synthesis of two new hexahydroisoquinoline-4-carbonitrile derivatives (

Identifiants

DOI: 10.1080/07391102.2023.2224899 PMID: 38764131
pubmed: 38764131
doi: 10.1080/07391102.2023.2224899
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

5053-5071

Auteurs

Youness El Bakri (Y)

Department of Theoretical and Applied Chemistry, South Ural State University, Chelyabinsk, Russia.
ORCID: 0000-0002-5759-6568

Subramani Karthikeyan (S)

Division of Physics, school of advanced science, Vellore Institute of Technology, Chennai Campus, Chennai, Tamil Nadu, India.

Chin-Hung Lai (CH)

Department of Medical Applied Chemistry, Chung Shan Medical University, Taichung, Taiwan.
Department of Medical Education, Chung Shan Medical University Hospital, Taichung, Taiwan.
ORCID: 0000-0002-2768-7098

Etify A Bakhite (EA)

Department of Chemistry, Assiut University, Assiut, Egypt.

Iqrar Ahmad (I)

Department of Pharmaceutical Chemistry, Prof. Ravindra Nikam College of Pharmacy, Gondur, Maharashtra, India.
Division of Computer Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Maharashtra, India.

Abdu E Abdel-Rahman (AE)

Department of Chemistry, Assiut University, Assiut, Egypt.

Suzan Abuelhassan (S)

Department of Chemistry, Assiut University, Assiut, Egypt.

Islam S Marae (IS)

Department of Chemistry, Assiut University, Assiut, Egypt.

Shaaban K Mohamed (SK)

Chemistry and Environmental Division, Manchester Metropolitan University, Manchester, England.
Chemistry Department, Minia University, El-Minia, Egypt.

Joel T Mague (JT)

Department of Chemistry, Tulane University, New Orleans, Los Angeles, USA.

Articles similaires

[Redispensing of expensive oral anticancer medicines: a practical application].

Lisanne N van Merendonk, Kübra Akgöl, Bastiaan Nuijen
1.00
Humans Antineoplastic Agents Administration, Oral Drug Costs Counterfeit Drugs

Smoking Cessation and Incident Cardiovascular Disease.

Jun Hwan Cho, Seung Yong Shin, Hoseob Kim et al.
1.00
Humans Male Smoking Cessation Cardiovascular Diseases Female

Evaluation of Low-Value Services Across Major Medicare Advantage Insurers and Traditional Medicare.

Ciara Duggan, Adam L Beckman, Ishani Ganguli et al.
1.00
Humans United States Aged Cross-Sectional Studies Medicare Part C

Effectiveness of Virtual Yoga for Chronic Low Back Pain: A Randomized Clinical Trial.

Hallie Tankha, Devyn Gaskins, Amanda Shallcross et al.
1.00
Humans Yoga Low Back Pain Female Male

Classifications MeSH

questionsmedicales.fr › Phénomènes chimiques › Liaison hydrogène › New tetrahydroisoquinoline-4-carbonitrile...
questionsmedicales.fr › Techniques d'investigation › Techniques de chimie analytique › Cristallographie aux rayons X › New tetrahydroisoquinoline-4-carbonitrile...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › New tetrahydroisoquinoline-4-carbonitrile...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines et peptides de signalisation intracellulaire › Protein-Serine-Threonine Kinases › Proline-directed protein kinases › Kinases cyclines-dépendantes › New tetrahydroisoquinoline-4-carbonitrile...
questionsmedicales.fr › Composés hétérocycliques › Composés hétérocycliques à cycles fusionnés › Composés hétérobicycliques › Isoquinoléines › Tétrahydroisoquinoléines › New tetrahydroisoquinoline-4-carbonitrile...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › New tetrahydroisoquinoline-4-carbonitrile...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Antienzymes › Inhibiteurs de protéines kinases › New tetrahydroisoquinoline-4-carbonitrile...
questionsmedicales.fr › Techniques d'investigation › Modèles théoriques › Modèles moléculaires › New tetrahydroisoquinoline-4-carbonitrile...
questionsmedicales.fr › Composés chimiques organiques › Nitriles › New tetrahydroisoquinoline-4-carbonitrile...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › New tetrahydroisoquinoline-4-carbonitrile...
questionsmedicales.fr › Phénomènes chimiques › Structure moléculaire › New tetrahydroisoquinoline-4-carbonitrile...
questionsmedicales.fr › Phénomènes physiologiques › Phénomènes pharmacologiques et toxicologiques › Phénomènes pharmacologiques › Relation structure-activité › New tetrahydroisoquinoline-4-carbonitrile...
questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › New tetrahydroisoquinoline-4-carbonitrile...