Computational design of quinoxaline molecules as VEGFR-2 inhibitors: QSAR modelling, pharmacokinetics, molecular docking, and dynamics simulation studies

Abdullahi, Sagiru Hamza; Uzairu, Adamu; Danazumi, Ammar Usman; Finbarrs-Bello, Elizabeth; Umar, Abdullahi Bello; Shallangwa, Gideon Adamu

doi:10.1016/j.bcab.2023.102787

Cited by 11 publications

(1 citation statement)

References 28 publications

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“…MD simulation indicated that the ligands remained in the stable docked complex and that the molecules did not leave the VEGFR-2 active site during the 200 ns simulation. Figure 14 shows the molecular structure of the model 25 and the designed derivatives (26)(27)(28)(29)(30) while Table 3 shows the computed activities of these derivatives [101]. Table 3.…”

Section: Quantitative Structure-activity Relationship (Qsar) Modeling...mentioning

confidence: 99%

Chemistry, Synthesis, and Structure Activity Relationship of Anticancer Quinoxalines

Zayed

2023

Chemistry

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Quinoxaline is a fused heterocycle system of a benzene ring and pyrazine ring. It has earned considerable attention due to its importance in the field of medicinal chemistry. The system is of extensive importance due to its comprehensive array of biological activities. Quinoxaline derivatives have been used as anticancer, anticonvulsant, anti-inflammatory, antidiabetic, antioxidant, antibacterial, anti-TB, antimalarial, antiviral, anti-HIV, and many other uses. Variously substituted quinoxalines are significant therapeutic agents in the pharmaceutical industry. This review spotlights on the chemistry, physiochemical characters, synthesis, pharmaceutical products, and medicinal chemistry of various anticancer quinoxaline derivatives that were developed in the last period. It covers the period from 2016 to 2023.

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Section: Quantitative Structure-activity Relationship (Qsar) Modeling...mentioning

confidence: 99%

Chemistry, Synthesis, and Structure Activity Relationship of Anticancer Quinoxalines

Zayed

2023

Chemistry

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Integrated computational approaches for identification of potent pyrazole-based glycogen synthase kinase-3β (GSK-3β) inhibitors: 3D-QSAR, virtual screening, docking, MM/GBSA, EC, MD simulation studies

Niharika,

Salaria,

Reddy

2024

Mol Divers

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Virtual screening and molecular dynamics studies of novel small molecules targeting Schistosoma mansoni DHODH: identification of potential inhibitors

Ja’afaru,

Uzairu,

Mishra

et al. 2024

In Silico Pharmacol.

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Computational design of quinoxaline molecules as VEGFR-2 inhibitors: QSAR modelling, pharmacokinetics, molecular docking, and dynamics simulation studies

Cited by 11 publications

References 28 publications

Chemistry, Synthesis, and Structure Activity Relationship of Anticancer Quinoxalines

Chemistry, Synthesis, and Structure Activity Relationship of Anticancer Quinoxalines

Integrated computational approaches for identification of potent pyrazole-based glycogen synthase kinase-3β (GSK-3β) inhibitors: 3D-QSAR, virtual screening, docking, MM/GBSA, EC, MD simulation studies

Virtual screening and molecular dynamics studies of novel small molecules targeting Schistosoma mansoni DHODH: identification of potential inhibitors

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