Pharmacophore and Molecular Docking Guided 3D-QSAR Study of Bacterial Enoyl-ACP Reductase (FabI) Inhibitors

Pharmacophore and Molecular Docking Guided 3D-QSAR Study of Bacterial Enoyl-ACP Reductase (FabI) Inhibitors

Enoyl acyl carrier protein (ACP) reductase (FabI) is a potential target for the development of antibacterial agents. Three-dimensional quantitative structure-activity relationships (3D-QSAR) for substituted formamides series of FabI inhibitors were investigated using comparative molecular field anal...

Full description

Bibliographic Details
Main Authors:	Qidong You, Ke Ding, Kun Huang, Man Lv, Xiaoyun Lu
Format:	Article
Language:	English
Published:	MDPI AG 2012-05-01
Series:	International Journal of Molecular Sciences
Subjects:	FabI inhibitors pharmacophore molecular docking 3D-QSAR CoMFA CoMSIA
Online Access:	http://www.mdpi.com/1422-0067/13/6/6620

Similar Items

3D QSAR Studies, Pharmacophore Modeling and Virtual Screening on a Series of Steroidal Aromatase Inhibitors
by: Huiding Xie, et al.
Published: (2014-11-01)

Computational Analysis of Artimisinin Derivatives on the Antitumor Activities
by: Hui Liu, et al.
Published: (2017-11-01)

Investigation on Quantitative Structure Activity Relationships and Pharmacophore Modeling of a Series of mGluR2 Antagonists
by: Chun-Zhi Ai, et al.
Published: (2011-09-01)

Identification of the Structural Features of Guanine Derivatives as MGMT Inhibitors Using 3D-QSAR Modeling Combined with Molecular Docking
by: Guohui Sun, et al.
Published: (2016-06-01)

Investigation of Antigen-Antibody Interactions of Sulfonamides with a Monoclonal Antibody in a Fluorescence Polarization Immunoassay Using 3D-QSAR Models
by: Jianzhong Shen, et al.
Published: (2012-05-01)

Quantitative Structure-Activity Relationship Studies on Indenoisoquinoline Topoisomerase I Inhibitors as Anticancer Agents in Human Renal Cell Carcinoma Cell Line SN12C
by: Jin Yang, et al.
Published: (2012-05-01)

Docking-Based 3D-QSAR Studies for 1,3,4-oxadiazol-2-one Derivatives as FAAH Inhibitors
by: Agata Zięba, et al.
Published: (2021-06-01)

Insight into the Structural Determinants of Imidazole Scaffold-Based Derivatives as TNF-α Release Inhibitors by in Silico Explorations
by: Yuan Wang, et al.
Published: (2015-08-01)

Combined 3D-QSAR and Docking Modelling Study on Indolocarbazole Series Compounds as Tie-2 Inhibitors
by: Yuanxin Tian, et al.
Published: (2011-08-01)

Studies of New Fused Benzazepine as Selective Dopamine D3 Receptor Antagonists Using 3D-QSAR, Molecular Docking and Molecular Dynamics
by: Chunzhi Ai, et al.
Published: (2011-02-01)

3D QSAR and HQSAR analysis of protein kinase B (PKB/Akt) inhibitors using various alignment methods
by: Vivek K. Vyas, et al.
Published: (2017-05-01)

Molecular Modeling Studies of 4,5-Dihydro-1H-pyrazolo[4,3-h] quinazoline Derivatives as Potent CDK2/Cyclin A Inhibitors Using 3D-QSAR and Docking
by: Fa-Jun Song, et al.
Published: (2010-09-01)

Molecular description of pyrimidine-based inhibitors with activity against FAK combining 3D-QSAR analysis, molecular docking and molecular dynamics
by: Fangfang Wang, et al.
Published: (2021-06-01)

Investigations of Structural Requirements for BRD4 Inhibitors through Ligand- and Structure-Based 3D QSAR Approaches
by: Adeena Tahir, et al.
Published: (2018-06-01)

3D-QSAR Studies on Thiazolidin-4-one S1P1 Receptor Agonists by CoMFA and CoMSIA
by: Pinghua Sun, et al.
Published: (2011-09-01)

Benzimidazole-based derivatives as privileged scaffold developed for the treatment of the RSV infection: a computational study exploring the potency and cytotoxicity profiles
by: Elena Cichero, et al.
Published: (2017-01-01)

In Silico Identification of Structure Requirement for Novel Thiazole and Oxazole Derivatives as Potent Fructose 1,6-Bisphosphatase Inhibitors
by: Fang Luo, et al.
Published: (2011-11-01)

Structural Determination of Three Different Series of Compounds as Hsp90 Inhibitors Using 3D-QSAR Modeling, Molecular Docking and Molecular Dynamics Methods
by: Xia Wang, et al.
Published: (2011-01-01)

CoMFA,
by: Ankur Vaidya, et al.
Published: (2017-05-01)

The Three Dimensional Quantitative Structure Activity Relationships (3D-QSAR) and Docking Studies of Curcumin Derivatives as Androgen Receptor Antagonists
by: Jing Yang, et al.
Published: (2012-05-01)

3D-QSAR Studies on Barbituric Acid Derivatives as Urease Inhibitors and the Effect of Charges on the Quality of a Model
by: Zaheer Ul-Haq, et al.
Published: (2016-04-01)

In Silico Exploration of 1,7-Diazacarbazole Analogs as Checkpoint Kinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study, and Molecular Dynamics Simulations
by: Xiaodong Gao, et al.
Published: (2016-05-01)

Theoretical Exploring Selective-Binding Mechanisms of JAK3 by 3D-QSAR, Molecular Dynamics Simulation and Free Energy Calculation
by: Jingyu Zhu, et al.
Published: (2020-05-01)

Combined 3D-QSAR Modeling and Molecular Docking Studies on Pyrrole-Indolin-2-ones as Aurora A Kinase Inhibitors
by: Fa-Jun Song, et al.
Published: (2011-03-01)

Molecular Modeling Study for the Design of Novel Peroxisome Proliferator-Activated Receptor Gamma Agonists using 3D-QSAR and Molecular Docking
by: Yaning Jian, et al.
Published: (2018-02-01)

A Computational Study on Thiourea Analogs as Potent MK-2 Inhibitors
by: Guohui Li, et al.
Published: (2012-06-01)

Investigation of the Structure Requirement for 5-HT6 Binding Affinity of Arylsulfonyl Derivatives: A Computational Study
by: Hanqing Li, et al.
Published: (2011-08-01)

3D-QSAR studies on CCR2B receptor antagonists: Insight into the structural requirements of (R)-3-aminopyrrolidine series of molecules based on CoMFA/CoMSIA models
by: Swetha Gade, et al.
Published: (2012-01-01)

Elucidating Drug-Enzyme Interactions and Their Structural Basis for Improving the Affinity and Potency of Isoniazid and Its Derivatives Based on Computer Modeling Approaches
by: Auradee Punkvang, et al.
Published: (2010-04-01)

3D-QSAR and Molecular Docking Studies on Fused Pyrazoles as p38α Mitogen-Activated Protein Kinase Inhibitors
by: Wei-Min Chen, et al.
Published: (2010-09-01)

3D-QSAR and Molecular Docking Studies on Derivatives of MK-0457, GSK1070916 and SNS-314 as Inhibitors against Aurora B Kinase
by: Chunzhi Ai, et al.
Published: (2010-11-01)

Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) Studies on α1A-Adrenergic Receptor Antagonists Based on Pharmacophore Molecular Alignment
by: Mu Yuan, et al.
Published: (2011-10-01)

Exhaustive CoMFA and CoMSIA analyses around different chemical entities: a ligand-based study exploring the affinity and selectivity profiles of 5-HT1A ligands
by: Sara Guariento, et al.
Published: (2017-01-01)

Quantitative Studies on Structure-DPPH• Scavenging Activity Relationships of Food Phenolic Acids
by: Jie Pang, et al.
Published: (2012-11-01)

Combined 3D-QSAR, Molecular Docking and Molecular Dynamics Study on Derivatives of Peptide Epoxyketone and Tyropeptin-Boronic Acid as Inhibitors Against the β5 Subunit of Human 20S Proteasome
by: Zhengtao Xiao, et al.
Published: (2011-03-01)

Desenvolvimento de modelos de QSAR e planejamento de novos inibidores da enzima dUTPase de Plasmodium falciparum
by: Nascimento, Marília Nunes do
Published: (2016)

3D-QSAR and molecular docking analysis of (4-piperidinyl)-piperazines as acetyl-CoA carboxylases inhibitors
by: Udghosh Singh, et al.
Published: (2017-02-01)

Structure-Activity Relationships Based on 3D-QSAR CoMFA/CoMSIA and Design of Aryloxypropanol-Amine Agonists with Selectivity for the Human β3-Adrenergic Receptor and Anti-Obesity and Anti-Diabetic Profiles
by: Marcos Lorca, et al.
Published: (2018-05-01)

Insights into the Structural Requirements of Potent Brassinosteroids as Vegetable Growth Promoters Using Second-Internode Elongation as Biological Activity: CoMFA and CoMSIA Studies
by: Karoll Ferrer-Pertuz, et al.
Published: (2017-12-01)

Planejamento de novos candidatos a fármacos tuberculostáticos: modelagem molecular e QSAR
by: Bueno, Renata Vieira
Published: (2014)