Cargando…

QSAR and molecular docking studies of 1,3-dioxoisoindoline-4-aminoquinolines as potent antiplasmodium hybrid compounds

Quantitative structure–activity relationships (QSAR) provides a model that link biological activities of compounds to thier chemical stuctures and molecular docking study reveals the interaction between drug and its target enzyme. These studies were conducted on 1,3-dioxoisoindoline-4-aminoquinoline...

Descripción completa

Detalles Bibliográficos
Autores principales:	Mahmud, Aliyu Wappah, Shallangwa, Gideon Adamu, Uzairu, Adamu
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7056653/ https://www.ncbi.nlm.nih.gov/pubmed/32154412 http://dx.doi.org/10.1016/j.heliyon.2020.e03449

Ejemplares similares

QSAR modelling and molecular docking studies for anti-cancer compounds against melanoma cell line SK-MEL-2
por: Umar, Abdullahi Bello, et al.
Publicado: (2020)

Homology modeling, docking, and ADMET studies of benzoheterocyclic 4-aminoquinolines analogs as inhibitors of Plasmodiumfalciparum
por: Ibrahim, Zakari Y., et al.
Publicado: (2023)

Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions
por: Abdullahi, Mustapha, et al.
Publicado: (2022)

QSAR analysis and molecular docking simulation of norepinephrine transporter (NET) inhibitors as anti-psychotic therapeutic agents
por: Olasupo, Sabitu Babatunde, et al.
Publicado: (2019)

In-silico modelling studies of 5-benzyl-4-thiazolinone derivatives as influenza neuraminidase inhibitors via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions
por: Abdullahi, Mustapha, et al.
Publicado: (2022)

Application of QSAR Method in the Design of Enhanced Antimalarial Derivatives of Azetidine-2-carbonitriles, their Molecular Docking, Drug-likeness, and SwissADME Properties
por: Ibrahim, Zakari Ya’u, et al.
Publicado: (2021)

QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate
por: Edache, Emmanuel Israel, et al.
Publicado: (2022)

Pharmacokinetic profiling of quinazoline-4(3H)-one analogs as EGFR inhibitors: 3D-QSAR modeling, molecular docking studies and the design of therapeutic agents
por: Abdullahi, Sagiru Hamza, et al.
Publicado: (2023)

Computational modeling of novel quinazoline derivatives as potent epidermal growth factor receptor inhibitors
por: Ibrahim, Muhammad Tukur, et al.
Publicado: (2020)

In-silico activity prediction and docking studies of some 2, 9-disubstituted 8-phenylthio/phenylsulfinyl-9h-purine derivatives as Anti-proliferative agents
por: Ibrahim, Muhammad Tukur, et al.
Publicado: (2020)

Theoretical design of novel antimalarial agents against P. falciparum strain, Dd(2) through the QSAR modeling of synthesized 2′-substituted triclosan derivatives
por: Ibrahim, Zakari Ya'u, et al.
Publicado: (2020)

Theoretical QSAR modelling and molecular docking studies of some 4-hydroxyphenylpyruvate dioxygenase (HPPD) enzyme inhibitors potentially used as herbicides
por: Tukur, Saidu, et al.
Publicado: (2019)

QSAR Modeling and Molecular Docking Analysis of Some Active Compounds against Mycobacterium tuberculosis Receptor (Mtb CYP121)
por: Adeniji, Shola Elijah, et al.
Publicado: (2018)

A Derived QSAR Model for Predicting Some Compounds as Potent Antagonist against Mycobacterium tuberculosis: A Theoretical Approach
por: Adeniji, Shola Elijah, et al.
Publicado: (2019)

Virtual screening and molecular dynamic simulations of the antimalarial derivatives of 2-anilino 4-amino substituted quinazolines docked against a Pf-DHODH protein target
por: Ibrahim, Zakari Ya’u, et al.
Publicado: (2022)

In silico studies of piperazine derivatives as potent anti-proliferative agents against PC-3 prostate cancer cell lines
por: Ikwu, Fabian A., et al.
Publicado: (2020)

Molecular design of antioxidant lubricating oil additives via QSPR and analysis dynamic simulation method
por: Abdulfatai, Usman, et al.
Publicado: (2019)

QSAR, molecular docking, design, and pharmacokinetic analysis of 2-(4-fluorophenyl) imidazol-5-ones as anti-breast cancer drug compounds against MCF-7 cell line
por: Lawal, Hadiza Abdulrahman, et al.
Publicado: (2020)

Chemoinformatic studies on some inhibitors of dopamine transporter and the receptor targeting schizophrenia for developing novel antipsychotic agents
por: Olasupo, Sabitu Babatunde, et al.
Publicado: (2020)

Binding profile of protein–ligand inhibitor complex and structure based design of new potent compounds via computer-aided virtual screening
por: Shallangwa, Gideon Adamu, et al.
Publicado: (2021)

Molecular modeling and design of some β-amino alcohol grafted 1,4,5-trisubstituted 1,2,3-triazoles derivatives against chloroquine sensitive, 3D7 strain of Plasmodium falciparum
por: Ibrahim, Zakari Ya'u, et al.
Publicado: (2021)

Combining docking, molecular dynamics simulations, AD-MET pharmacokinetics properties, and MMGBSA calculations to create specialized protocols for running effective virtual screening campaigns on the autoimmune disorder and SARS-CoV-2 main protease
por: Edache, Emmanuel Israel, et al.
Publicado: (2023)

Obstructing Salmonella typhi's virulence in eukaryotic cells through design of its SipB protein antagonists
por: Ameji, John P., et al.
Publicado: (2022)

In silico prediction of nuclear receptor binding to polychlorinated dibenzofurans and its implication on endocrine disruption in humans and wildlife
por: Akinola, Lukman K., et al.
Publicado: (2021)

In Vitro Antiplasmodium and Chloroquine Resistance Reversal Effects of Andrographolide
por: Ibraheem, Zaid O., et al.
Publicado: (2019)

New flavone-based arylamides as potential V600E-BRAF inhibitors: Molecular docking, DFT, and pharmacokinetic properties
por: Umar, Abdullahi B., et al.
Publicado: (2023)

Quantitative structure-activity relationship and molecular docking studies of a series of quinazolinonyl analogues as inhibitors of gamma amino butyric acid aminotransferase
por: Abdulfatai, Usman, et al.
Publicado: (2017)

Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the Receptor Protein in Its Both Wild and Mutant Types
por: Hadni, Hanine, et al.
Publicado: (2018)

Computational studies of a series of 2-substituted phenyl-2-oxo-, 2-hydroxyl- and 2-acylloxyethylsulfonamides as potent anti-fungal agents
por: Isyaku, Yusuf, et al.
Publicado: (2020)

Synthesis of 4-aminoquinoline–pyrimidine hybrids as potent antimalarials and their mode of action studies
por: Singh, Kamaljit, et al.
Publicado: (2013)

2-(1,3-Dioxoisoindolin-2-yl)acetonitrile
por: Aouine, Younas, et al.
Publicado: (2010)

Virtual screening, pharmacokinetic, and DFT studies of anticancer compounds as potential V600E-BRAF kinaseinhibitors
por: Umar, Abdullahi B., et al.
Publicado: (2023)

Quantum modelling and molecular docking evaluation of some selected quinoline derivatives as anti-tubercular agents
por: Adeniji, Shola Elijah, et al.
Publicado: (2020)

Synthesis and biological evaluation of novel quinoline-piperidine scaffolds as antiplasmodium agents
por: Van de Walle, Tim, et al.
Publicado: (2020)

2-(1,3-Dioxoisoindolin-2-yl)propanoic acid
por: Raza, Abdul Rauf, et al.
Publicado: (2009)

Methyl 2-(1,3-dioxoisoindolin-2-yl)acrylate
por: Wang, Ya-Wen, et al.
Publicado: (2007)

3-(1,3-Dioxoisoindolin-2-yl)propanenitrile
por: Li, Xiao-Jun, et al.
Publicado: (2007)

2D-QSAR, molecular docking, drug-likeness, and ADMET/pharmacokinetic predictions of some non-small cell lung cancer therapeutic agents
por: Ibrahim, M.T., et al.
Publicado: (2022)

Modelling PIP4K2A inhibitory activity of 1,7-naphthyridine analogues using machine learning and molecular docking studies
por: Ibrahim, Muktar Musa, et al.
Publicado: (2023)

Bis[2-(1,3-dioxoisoindolin-2-yl)ethyl] phthalate
por: Yang, Kai, et al.
Publicado: (2010)

Cannot write session to /tmp/vufind_sessions/sess_9cn1su4mije2f96nqiuve35d1f