Cargando…

Virtual screening and molecular dynamic simulations of the antimalarial derivatives of 2-anilino 4-amino substituted quinazolines docked against a Pf-DHODH protein target

BACKGROUND: The processes of drug development and validation are too expensive to be subjected to experimental trial and errors. Hence, the use of the insilico approach becomes imperative. To this effect, the drug-likeness and pharmacokinetic properties of the ten (10) previously designed derivative...

Descripción completa

Detalles Bibliográficos
Autores principales:	Ibrahim, Zakari Ya’u, Uzairu, Adamu, Shallangwa, Gideon Adamu, Abechi, Stephen Eyije, Isyaku, Sulaiman
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer Berlin Heidelberg 2022
Materias:	Research
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9364290/ https://www.ncbi.nlm.nih.gov/pubmed/37521844 http://dx.doi.org/10.1186/s43042-022-00329-2

Ejemplares similares

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)

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)

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)

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

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)

Evaluation of the antioxidant properties of curcumin derivatives by genetic function algorithm
por: Alisi, Ikechukwu Ogadimma, et al.
Publicado: (2018)

Free radical scavenging mechanism of 1,3,4-oxadiazole derivatives: thermodynamics of O–H and N–H bond cleavage
por: Alisi, Ikechukwu Ogadimma, et al.
Publicado: (2020)

QSAR and molecular docking studies of 1,3-dioxoisoindoline-4-aminoquinolines as potent antiplasmodium hybrid compounds
por: Mahmud, Aliyu Wappah, et al.
Publicado: (2020)

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)

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)

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)

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

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)

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)

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)

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)

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

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)

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)

Antimalarial Activity of Tri- and Tetra-Substituted Anilino Pyrazoles
por: Lusardi, Matteo, et al.
Publicado: (2023)

Mechanism and rate constant of proline-catalysed asymmetric aldol reaction of acetone and p-nitrobenzaldehyde in solution medium: Density-functional theory computation
por: Tafida, Usman I., et al.
Publicado: (2018)

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)

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)

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)

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)

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

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

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)

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

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

2-(4-Chloroanilino)-3-(2-hydroxyethyl)quinazolin-4(3H)-one
por: Wang, Hong-Ling, et al.
Publicado: (2008)

2-(4-Fluoroanilino)-3-(2-hydroxyethyl)quinazolin-4(3H)-one
por: Zhang, Qian, et al.
Publicado: (2009)

DHODH and cancer: promising prospects to be explored
por: Zhou, Yue, et al.
Publicado: (2021)

The Antiproliferative and Apoptotic Effects of a Novel Quinazoline Carrying Substituted-Sulfonamides: In Vitro and Molecular Docking Study
por: Alqahtani, Ali S., et al.
Publicado: (2022)

Synthesis, Cytotoxicity and Molecular Docking Studies of the 9-Substituted 5-Styryltetrazolo[1,5-c]quinazoline Derivatives
por: Mphahlele, Malose J., et al.
Publicado: (2017)

DHODH tangoing with GPX4 on the ferroptotic stage
por: Wang, Fudi, et al.
Publicado: (2021)

Discovery of Small-Molecule Allosteric Inhibitors of PfATC as Antimalarials
por: Wang, Chao, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_hunckfpn6bn58t14g010e5uif4