Molecular Modeling Studies of Anti-Alzheimer Agents by QSAR, Molecular Docking and Molecular Dynamics Simulations Techniques.

Medicinal Chemistry
Rahman AbdizadehTooba Abdizadeh

Abstract

Acetylcholinesterase (AChE), a serine hydrolase, is an important drug target in the treatment of Alzheimer's disease (AD). Thus, novel AChE inhibitors were designed and developed as potential drug candidates, for significant therapy of AD. In this work, molecular modeling studies, including CoMFA, CoMFA-RF, CoMSIA, HQSAR and molecular docking and molecular dynamics simulations were performed on a series of AChE inhibitors to get more potent anti-Alzheimer drugs. 2D/3D-QSAR models including CoMFA, CoMFA-RF, CoMSIA, and HQSAR methods were carried out on 40 pyrimidinylthiourea derivatives as data set by the Sybylx1.2 program. Molecular docking and molecular dynamics simulations were performed using the MOE software and the Sybyl program, respectively. Partial least squares (PLS) model as descriptors was used for QSAR model generation. The CoMFA (q2, 0.629; r2ncv, 0.901; r2pred, 0.773), CoMFA-RF (q2, 0.775; r2ncv, 0.910; r2pred, 0.824), CoMSIA (q2, 0.754; r2ncv, 0.919; r2pred, 0.874) and HQSAR models (q2, 0.823; r2ncv, 0.976; r2pred, 0.854) for training and test set yielded significant statistical results. These QSAR models were excellent, robust and had good predictive capability. Contour maps obtained from the QSAR models were va...Continue Reading

References

Jun 4, 1999·Trends in Neurosciences·E PerryR Perry
Nov 4, 2006·Science·Michel Goedert, Maria Grazia Spillantini

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Citations

Jul 2, 2020·Journal of Asian Natural Products Research·Thi Van Anh TranThe Han Nguyen
May 1, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Oluwafemi Adeleke OjoGaber El-Saber Batiha

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