Albendazole repurposing on VEGFR-2 for possible anticancer application: In-silico analysis

Gaikwad, Nikita Maruti; Chaudhari, Pravin D.; Shaikh, Karimunnisa Sameer; Chaudhari, Somdatta Yashwant; Saleem, Rasha Mohammed; Algahtani, Mohammad; Altyar, Ahmed E.; Albadrani, Ghadeer M.; Kamel, Mohamed S.; Abdel-Daim, Mohamed M.

doi:10.1371/journal.pone.0287198

Cited by 2 publications

(2 citation statements)

References 28 publications

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“…A production run was completed for a period of 100 ns. The resulting MD trajectories were statistically analyzed. , …”

Section: Methodsmentioning

confidence: 99%

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Synthesis, Characterization, In Silico DFT, Molecular Docking, and Dynamics Simulation Studies of Phenylhydrazono Phenoxyquinolones for Their Hypoglycemic Efficacy

Lohitha,

Kumar,

Sarveswari

et al. 2024

ACS Omega

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A series of novel 24 phenylhydrazono phenoxyquinoline derivatives were synthesized with moderate to excellent yield and screened for their efficacy against the α-amylase enzyme through in silico studies. The structures were characterized using spectroscopic techniques such as 1 HNMR, 13 CNMR, and HREI-MS. Comprehensive computational studies including, drug-likeness and ADMET profiling, quantum chemical calculations, molecular docking, and molecular dynamics (MD) simulation studies, were performed. A density functional theory study of the synthesized compounds indicated a favorable reactivity profile. The synthesized novel analogues were docked against α-amylase (PDB 6OCN) enzymes to investigate the binding interactions. Based on the docking studies, one of the compounds was found to be the hit with the highest negative binding affinity for α-amylase. A MD simulation study indicated stable binding throughout the simulation.

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“…A production run was completed for a period of 100 ns. The resulting MD trajectories were statistically analyzed. , …”

Section: Methodsmentioning

confidence: 99%

“…The resulting MD trajectories were statistically analyzed. 72,73 ■ ASSOCIATED CONTENT * sı Supporting Information…”

mentioning

confidence: 99%

Synthesis, Characterization, In Silico DFT, Molecular Docking, and Dynamics Simulation Studies of Phenylhydrazono Phenoxyquinolones for Their Hypoglycemic Efficacy

Lohitha,

Kumar,

Sarveswari

et al. 2024

ACS Omega

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Synthesis, biological evaluation, and computational studies of thiazolyl hydrazone derivatives as triple mutant allosteric EGFR inhibitors

Shinde,

Sarkate,

Rathod

et al. 2024

J Chinese Chemical Soc

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Herein, new thiazole‐2‐yl‐based hydrazone derivatives were synthesized and assessed for in vitro anticancer activity against wild type A549, MCF7, DU145, and mutant H1975 cancer cell lines by 3‐(4,5‐dimethylthiazol‐2‐yl)‐2,5‐diphenyltetrazolium bromide (MTT) assay. Among all, 4‐(4‐Chlorophenyl)‐2‐(2‐((4‐methylthiazol‐5‐yl)methylene)hydrazineyl)thiazole (4b) elicited prominent anticancer activity against wild‐type epidermal growth factor receptor (WT‐EGFR) MCF7 cancer cell line with an IC50 value of 9.57 ± 1.80 μM, whereas 4‐Methyl‐5‐((2‐(4‐(4‐nitrophenyl)thiazol‐2‐yl)hydrazineylidene)methyl)thiazole (4c) showed appreciable activity with an IC50 value of 11 ± 0.7 μM against the mutated EGFR H1975 lung cancer cells. Doxorubicin and Osimertinib were used as the standard drugs for comparison of activity. Compound (4b) significantly increased early apoptosis (30.2%) and late apoptosis (7.6%) at a 5 μM concentration in comparison with the control (early apoptosis 2.5%, late apoptosis 1.2%). The molecular docking study was performed against mutant EGFR (T790M/C797S) (PDB: 5D41) enzyme to gain information about interactions of synthesized molecules with binding pockets. Moreover, ADME study and molecular dynamic simulation studies were accomplished to gain insight into drug‐likeness and conformational stability, respectively. The findings demonstrate a promising alignment between the observed anticancer effects and computational analyses.

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Albendazole repurposing on VEGFR-2 for possible anticancer application: In-silico analysis

Cited by 2 publications

References 28 publications

Synthesis, Characterization, In Silico DFT, Molecular Docking, and Dynamics Simulation Studies of Phenylhydrazono Phenoxyquinolones for Their Hypoglycemic Efficacy

Synthesis, Characterization, In Silico DFT, Molecular Docking, and Dynamics Simulation Studies of Phenylhydrazono Phenoxyquinolones for Their Hypoglycemic Efficacy

Synthesis, biological evaluation, and computational studies of thiazolyl hydrazone derivatives as triple mutant allosteric EGFR inhibitors

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