Corrigendum to “3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identification of Tubulin Inhibitors with Potential Anticancer Activity”

Mirzaei, Salimeh; Ghodsi, Razieh; Hadizadeh, Farzin; Sahebkar, Amirhossein

doi:10.1155/2022/9761279

Cited by 3 publications

(1 citation statement)

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“…Filtration for Drug-Likeness and Virtual Screening: ADMET Properties Physiochemical descriptors and pharmaceutically relevant properties of compounds were evaluated to investigate druggable capabilities. Lipinski's rule of five [30,31] was used to screen molecules with drug-like properties. Finally, we identified the most active compounds based on their pIC 50 values of more than 4, and we further screened them based on ADMET (absorption, distribution, metabolism, elimination, and toxicity) features using online server ADMET lab 2.0 [32,33].…”

Section: Py-comfamentioning

confidence: 99%

4-Phthalimidobenzenesulfonamide Derivatives as Acetylcholinesterase and Butyrylcholinesterase Inhibitors: DFTs, 3D-QSAR, ADMET, and Molecular Dynamics Simulation

et al. 2022

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Introduction: Alzheimer's disease (AD) is a form of dementia which affects majority of the people. It is characterized by memory loss and other cognitive functions disabilities and is one of the most challenging neurodegenerative disorders to treat, because of its progressive nature. The disease affects millions of people all around the world, and the number of those affected is expanding every day. In the previous study, the 4-phthalimidobenzenesulfonamide derivatives were synthesized as AChE and BChE inhibitors and here we are aiming to further reporting in-silico studies of these compounds for efficient drug discovery process and to find out the potential lead compounds. Methods: In-silico characterization included: Density functional theory (DFT) studies, 3D-QSAR, ADMET properties, molecular docking and molecular dynamic simulations. The geometries of all derivatives were optimized using B3LYP method and 6-311G basis set. Results: The findings of the current study revealed that 4-phthalimidobenzenesulfonamide derivatives exhibited a reactive electronic property which is essential for anti-cholinesterase activity. Moreover, optimized structures were subjected to molecular docking studies with targeted protein. The compound 2c and 2g showed excellent binding score of -37.44 and -33.67 kJ/mol with BChE and AChE, respectively and exhibited strong binding affinity. The potent derivatives produced stable complex with amino acid residues of active pocket of both BChE and AChE. The stability of protein-ligand complexes was determined by molecular dynamic simulation studies and results were found in correlation with molecular docking findings. Conclusion: Findings of current study suggested that these derivatives are potent inhibitors of cholinesterase enzyme.

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