CoMFA and docking study of 2,N6-disubstituted 1,2-dihydro-1,3,5-triazine-4,6-diamines as novel PfDHFR enzyme inhibitors for antimalarial activity

CoMFA and docking study of 2,N6-disubstituted 1,2-dihydro-1,3,5-triazine-4,6-diamines as novel PfDHFR enzyme inhibitors for antimalarial activity

A three-dimensional quantitative structure–activity relationship (3D-QSAR) study was performed on 1,3,5-triazine derivatives which were based on Ala16Val + Ser108Thr mutant DHFR inhibitors of Plasmodium falciparum clone (FCR-3). Comparative Molecular Field Analysis (CoMFA) was carried out for design...

Full description

Bibliographic Details
Main Authors:	Pritam N. Dube, Santosh Mokale, Prasanna Datar
Format:	Article
Language:	English
Published:	Faculty of Pharmacy, Cairo University 2014-06-01
Series:	Bulletin of Faculty of Pharmacy Cairo University
Subjects:	PfDHFR 1,3,5-Triazine CoMFA Docking
Online Access:	http://www.sciencedirect.com/science/article/pii/S111009311400009X

Similar Items

QSAR-3D/CoMFA em compostos imídicos com atividade antinociceptiva
by: Maria Elena Walter, et al.
Published: (2013-01-01)

In-silico studies of hydroxyxanthone derivatives as potential pfDHFR and pfDHODH inhibitor by molecular docking, molecular dynamics simulation, MM-PBSA calculation and pharmacokinetics prediction
by: Lathifah Puji Hastuti, et al.
Published: (2024-01-01)

Structure-based scoring of anthocyanins and molecular modeling of PfLDH, PfDHODH, and PfDHFR reveal novel potential P. falciparum inhibitors
by: Precious A. Akinnusi, et al.
Published: (2023-01-01)

High Throughput Screening and QSAR-3D/CoMFA: Useful Tools to Design Predictive Models of Substrate Specificity for BiocatalystsÃ¢Â€
by: J. V. Sinisterra, et al.
Published: (2004-07-01)

Structural Insights on Hyp-Gly-Containing Peptides as Antiplatelet Compounds through Topomer CoMFA and CoMSIA Analysis
by: Yijie Yang, et al.
Published: (2023-02-01)

CoMFA, CoMSIA and Eigenvalue Analysis on Dibenzodioxepinone and Dibenzodioxocinone Derivatives as Cholesteryl Ester Transfer Protein Inhibitors
by: Mao-sheng Cheng, et al.
Published: (2008-08-01)

A 3D QSAR Study of Betulinic Acid Derivatives as Anti-Tumor Agents Using Topomer CoMFA: Model Building Studies and Experimental Verification
by: Yang Wang, et al.
Published: (2013-08-01)

Docking of New Designed Compounds Derived from 1,6-Dihydro-1,3,5-triazine-2,4-diamine Toward Quadruple Mutant Plasmodium Dihydrofolate Reductase
by: Imam Siswanto, et al.
Published: (2019-05-01)

Structure-Activity Relationship Studies Based on 3D-QSAR CoMFA/CoMSIA for Thieno-Pyrimidine Derivatives as Triple Negative Breast Cancer Inhibitors
by: Jin-Hee Kim, et al.
Published: (2022-11-01)

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

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)

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)

CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents
by: Isman Kurniawan, et al.
Published: (2020-09-01)

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)

3D-QSAR/CoMFA-Based Structure-Affinity/Selectivity Relationships of Aminoalkylindoles in the Cannabinoid CB1 and CB2 Receptors
by: Jaime Mella-Raipán, et al.
Published: (2014-03-01)

Design, synthesis and biological evaluation of antimalarial activity of new derivatives of 2,4,6-s-triazine
by: Mallika Pathak, et al.
Published: (2017-12-01)

Recent Advances in the Biological Activity of s-Triazine Core Compounds
by: Dawid Maliszewski, et al.
Published: (2022-02-01)

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)

Combined 3D-QSAR, molecular docking, ADMET, and drug-likeness scoring of novel diaminodihydrotriazines as potential antimalarial agents
by: Nedjla Khelfa, et al.
Published: (2024-06-01)

Polymorphism of Plasmodium Falciparum Dihydrofolate Reductase and Dihydropteroate Synthase Genes among Pregnant Women with Falciparum Malaria in Banjar District, South Kalimantan Province, Indonesia
by: Sukmawati Basuki, et al.
Published: (2012-12-01)

Synthesis, Antifungal Activity and Structure-Activity Relationships of Novel 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic Acid Amides
by: Shijie Du, et al.
Published: (2015-05-01)

Three-dimensional quantitative structure activity relationship (QSAR) of cytotoxic active 3,5-diaryl-4,5-dihydropyrazole analogs: a comparative molecular field analysis (CoMFA) revisited study
by: Hamad Elgazwy Abdel-Sattar S, et al.
Published: (2012-05-01)

Design, synthesis, and anticancer activity of novel 4,6-dimorpholinyl-1,3,5-triazine compounds
by: Li Jinjing, et al.
Published: (2023-06-01)

Biguanide-Based Synthesis of 1,3,5-Triazine Derivatives with Anticancer Activity and 1,3,5-Triazine Incorporated Calcium Citrate Nanoparticles
by: Monnaya Chalermnon, et al.
Published: (2021-02-01)

Synthesis, characterization and antimalarial activity of hybrid 4-aminoquinoline-1,3,5-triazine derivatives
by: Hans Raj Bhat, et al.
Published: (2016-09-01)

3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking
by: Hongrui Song, et al.
Published: (2011-08-01)

Anticholinesterase activity of β-carboline-1,3,5-triazine hybrids
by: Paula Baréa, et al.
Published: (2022-07-01)

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)

An unexpected tautomer: synthesis and crystal structure of N-[6-amino-4-(methylsulfanyl)-1,2-dihydro-1,3,5-triazin-2-ylidene]benzenesulfonamide
by: Reham A. Mohamed-Ezzat, et al.
Published: (2024-02-01)

Identification of natural DHFR inhibitors in MRSA strains: Structure-based drug design study
by: Gagandeep Singh, et al.
Published: (2022-01-01)

Three-Dimensional Quantitative Structural Activity Relationship (3D-QSAR) Studies of Some 1,5-Diarylpyrazoles: Analogue Based Design of Selective Cyclooxygenase-2 Inhibitors
by: Hosahalli S. Subramanya, et al.
Published: (2000-07-01)

The longstanding challenge of the nanocrystallization of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX)
by: Florent Pessina, et al.
Published: (2017-02-01)

Computer-Aided and AILDE Approaches to Design Novel 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors
by: Juan Shi, et al.
Published: (2022-07-01)

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)

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

Microwave-Assisted Synthesis of Tri-Substituted 1,3,5-Triazines from Metformin Using Benzotriazole Chemistry
by: Siva S. Panda, et al.
Published: (2022-10-01)

Synthesis of Polyimides derived from 2,6-diamino-4-methyl-1,3,5-triazine
by: Baghdad Science Journal
Published: (2016-06-01)

Synthesis, characterization and antimicrobial activity of some new 4-(4-(2-isonicotinoylhydrazinyl)-6-((aryl)amino)-1,3,5-triazin-2-ylamino)-N-(pyrimidin-2-yl) benzenesulfonamides
by: N.C. Desai, et al.
Published: (2017-01-01)

The Synergistic Effect of Triazine and Phosphaphenanthrene Units on the Physico-Chemical Behavior of Polyimides
by: Irina Butnaru, et al.
Published: (2023-05-01)