Cargando…

Design and Screening of New Lead Compounds for Autism Based on QSAR Model and Molecular Docking Studies

The purpose of the present study aims to develop a satisfactory model for predicting pro-social and pro-cognitive effects on azinesulfonamides of cyclic amine derivatives as potential antipsychotics. The three dimensional-quantitative structure affinity relationship (3D-QSAR) study was performed on...

Descripción completa

Detalles Bibliográficos
Autores principales:	Chen, Yongjian, Ma, Kang, Xu, Peilong, Si, Hongzong, Duan, Yunbo, Zhai, Honglin
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9657114/ https://www.ncbi.nlm.nih.gov/pubmed/36364109 http://dx.doi.org/10.3390/molecules27217285

Ejemplares similares

QSAR Study for Carcinogenic Potency of Aromatic Amines Based on GEP and MLPs
por: Song, Fucheng, et al.
Publicado: (2016)

QSAR and molecular docking studies on designing potent inhibitors of SARS-CoVs main protease
por: Song, Fucheng, et al.
Publicado: (2023)

Novel ligands of Choline Acetyltransferase designed by in silico molecular docking, hologram QSAR and lead optimization
por: Kumar, Rajnish, et al.
Publicado: (2016)

Modeling the Antileukemia Activity of Ellipticine-Related Compounds: QSAR and Molecular Docking Study
por: Márquez, Edgar, et al.
Publicado: (2019)

QSAR workbench: automating QSAR modeling to drive compound design
por: Cox, Richard, et al.
Publicado: (2013)

3D,2D-QSAR study and docking of novel quinazolines as potential target drugs for osteosarcoma
por: Lian, Zheng, et al.
Publicado: (2023)

Multi-omics integrative analysis and survival risk model construction of non-small cell lung cancer based on The Cancer Genome Atlas datasets
por: Luan, Mingyuan, et al.
Publicado: (2020)

Benzo[g]quinazolines as antifungal against candidiasis: Screening, molecular docking, and QSAR investigations
por: Abuelizz, Hatem A., et al.
Publicado: (2023)

Molecular Modeling Study for the Design of Novel Peroxisome Proliferator-Activated Receptor Gamma Agonists Using 3D-QSAR and Molecular Docking
por: Jian, Yaning, et al.
Publicado: (2018)

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

Virtual Screening and Molecular Design Based on Hierarchical Qsar Technology
por: Kuz’min, Victor E., et al.
Publicado: (2009)

Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis
por: Zaki, Magdi E. A., et al.
Publicado: (2021)

3D- and 2D-QSAR models’ study and molecular docking of novel nitrogen-mustard compounds for osteosarcoma
por: Zhuo, Wenkun, et al.
Publicado: (2023)

Synthesis, Antifungal Activity, 3D-QSAR, and Molecular Docking Study of Novel Menthol-Derived 1,2,4-Triazole-thioether Compounds
por: Huang, Mei, et al.
Publicado: (2021)

Synthesis, 3D-QSAR and Molecular Docking Study of Nopol-Based 1,2,4-Triazole-Thioether Compounds as Potential Antifungal Agents
por: Wang, Xiu, et al.
Publicado: (2021)

Combined 3D-QSAR, molecular docking and dynamics simulations studies to model and design TTK inhibitors
por: Ashraf, Noureen, et al.
Publicado: (2022)

Lipoxygenase Inhibition Activity of Coumarin Derivatives—QSAR and Molecular Docking Study
por: Lončarić, Melita, et al.
Publicado: (2020)

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

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)

Design of Novel IRAK4 Inhibitors Using Molecular Docking, Dynamics Simulation and 3D-QSAR Studies
por: Bhujbal, Swapnil P., et al.
Publicado: (2022)

Probing the origins of human acetylcholinesterase inhibition via QSAR modeling and molecular docking
por: Simeon, Saw, et al.
Publicado: (2016)

Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer
por: Yadav, Dharmendra K, et al.
Publicado: (2017)

Recent Developments in 3D QSAR and Molecular Docking Studies of Organic and Nanostructures
por: Rasulev, Bakhtiyor
Publicado: (2016)

QSAR, Docking, and Molecular Dynamics Simulation Studies of Sigmacidins as Antimicrobials against Streptococci
por: Ye, Jiqing, et al.
Publicado: (2022)

Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches
por: Cabrera, Nicolás, et al.
Publicado: (2022)

Design and Synthesis of Aminopyrimidinyl Pyrazole Analogs as PLK1 Inhibitors Using Hybrid 3D-QSAR and Molecular Docking
por: Bhujbal, Swapnil P., et al.
Publicado: (2022)

Application of 3D-QSAR, Pharmacophore, and Molecular Docking in the Molecular Design of Diarylpyrimidine Derivatives as HIV-1 Nonnucleoside Reverse Transcriptase Inhibitors
por: Liu, Genyan, et al.
Publicado: (2018)

Combined 3D-QSAR and Docking Modelling Study on Indolocarbazole Series Compounds as Tie-2 Inhibitors
por: Tian, Yuanxin, et al.
Publicado: (2011)

Probing the origins of aromatase inhibitory activity of disubstituted coumarins via QSAR and molecular docking
por: Worachartcheewan, Apilak, et al.
Publicado: (2014)

3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking
por: Jin, Yinghua, et al.
Publicado: (2011)

QSAR and molecular docking for the search of AOX inhibitors: a rational drug discovery approach
por: Rosell-Hidalgo, Alicia, et al.
Publicado: (2020)

Synthesis, characterized, QSAR studies and molecular docking of some phosphonates as COVID-19 inhibitors
por: Gholivand, Khodayar, et al.
Publicado: (2022)

Structural Determination of Three Different Series of Compounds as Hsp90 Inhibitors Using 3D-QSAR Modeling, Molecular Docking and Molecular Dynamics Methods
por: Liu, Jianling, et al.
Publicado: (2011)

3D-QSAR, Molecular Docking and Molecular Dynamics Simulation of Pseudomonas aeruginosa LpxC Inhibitors
por: Zuo, Ke, et al.
Publicado: (2017)

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)

Biological enrichment prediction of polychlorinated biphenyls and novel molecular design based on 3D-QSAR/HQSAR associated with molecule docking
por: Yang, Jiawen, et al.
Publicado: (2019)

Design of Potent Inhibitors Targeting the Main Protease of SARS-CoV-2 Using QSAR Modeling, Molecular Docking, and Molecular Dynamics Simulations
por: Oubahmane, Mehdi, et al.
Publicado: (2023)

Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations
por: Baassi, Mouna, et al.
Publicado: (2023)

In Silico Searching for Alternative Lead Compounds to Treat Type 2 Diabetes through a QSAR and Molecular Dynamics Study
por: Cabrera, Nicolás, et al.
Publicado: (2022)

Exploring the inhibitory mechanisms of indazole compounds against SAH/MTAN-mediated quorum sensing utilizing QSAR and docking
por: Nandi, Sisir, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_59gk9b7qtf7krcm9i995lup835