ArticleFrontiers in chemistry2022
Combined 3D-QSAR, molecular docking and dynamics simulations studies to model and design TTK inhibitors.
Article in Frontiers in chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed.
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- Computational discovery of BRD4 inhibitors for neuroblastoma therapy using pharmacophore screening and molecular simulations.Scientific reports · 2025Article
- Heteroaryl-Capped Hydroxamic Acid Derivatives with Varied Linkers: Synthesis and Anticancer Evaluation with Various Apoptosis Analyses in Breast Cancer Cells, Including Docking, Simulation, DFT, and ADMET Studies.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Esterified Indole-3-propionic Acid: A Novel Inhibitor against Cholinesterase Identified through Experimental and Computational Approaches.ACS omega · 2025Article
- Investigation into in silico and in vitro approaches for inhibitors targeting MCM10 in Leishmania donovani: a comprehensive study.Molecular diversity · 2025Article
- Identification of SIRT3 modulating compounds in deep-sea fungi metabolites: Insights from molecular docking and MD simulations.PloS one · 2025Article
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- Comprehensive in silico analyses of flavonoids elucidating the drug properties against kidney disease by targeting AIM2.PloS one · 2023Article
- Exploring the potential of propanamide-sulfonamide based drug conjugates as dual inhibitors of urease and cyclooxygenase-2: biological and theirFrontiers in chemistry · 2023Article
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Authors and funding
8 authors.
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Abstract
Tyrosine threonine kinase (TTK) is the key component of the spindle assembly checkpoint (SAC) that ensures correct attachment of chromosomes to the mitotic spindle and thereby their precise segregation into daughter cells by phosphorylating specific substrate proteins. The overexpression of TTK has been associated with various human malignancies, including breast, colorectal and thyroid carcinomas. TTK has been validated as a target for drug development, and several TTK inhibitors have been discovered. In this study, ligand and structure-based alignment as well as various partial charge models were used to perform 3D-QSAR modelling on 1H-Pyrrolo[3,2-c] pyridine core containing reported inhibitors of TTK protein using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches to design better active compounds. Different statistical methods i.e., correlation coefficient of non-cross validation (r
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