A combined <i>in silico</i> approaches of 2D-QSAR, molecular docking, molecular dynamics and ADMET prediction of anti-cancer inhibitor activity for actinonin derivatives-Reference-Cited by-同舟云学术

A combined in silico approaches of 2D-QSAR, molecular docking, molecular dynamics and ADMET prediction of anti-cancer inhibitor activity for actinonin derivatives

Published:2023-03-30 Issue:1 Volume:42 Page:119-133
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Guendouzi Abdelmadjid¹^ORCID,Belkhiri Lotfi²³^ORCID,Guendouzi Abdelkrim⁴^ORCID,Derouiche Tahar Mohamed Taha²⁵^ORCID,Djekoun Abdelhamid²^ORCID

Affiliation:

1. Ecole Normale Supérieure ENS Constantine, Constantine, Algeria

2. Centre de Recherche en Sciences Pharmaceutiques CRSP, Constantine, Algeria

3. Laboratoire de Physique Mathématique et Subatomique LPMS, Département de Chimie, Université des Frères Mentouri, Constantine, Algeria

4. Laboratoire de Chimie, Synthèse, Propriétés et Applications LCSPA, Département de Chimie, Faculté des Sciences, Université Dr Moulay Tahar de Saida, Saïda, Algeria

5. Laboratoire Innovation Développement des Actifs Pharmaceutiques LIDAP, Faculté de Médecine, Département Pharmacie, Université Salah Boubnider Constantine 3, El Khroub, Algeria

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2023.2192801

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1. Predicting Synergism of Cancer Drug Combinations Using NCI-ALMANAC Data

2. Discovery of New Phosphoinositide 3-kinase Delta (PI3Kδ) Inhibitors via Virtual Screening using Crystallography-derived Pharmacophore Modelling and QSAR Analysis

3. Combination of pharmacophore modeling and 3D-QSAR analysis of potential glyoxalase-I inhibitors as anticancer agents

4. Discovery of new PKN2 inhibitory chemotypes via QSAR-guided selection of docking-based pharmacophores

5. Elaboration of Novel TTK1 Inhibitory Leads via QSAR-Guided Selection of Crystallographic Pharmacophores Followed By In Vitro Assay

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