ArticleMolecules (Basel, Switzerland)2022
QSAR, Molecular Docking, MD Simulation and MMGBSA Calculations Approaches to Recognize Concealed Pharmacophoric Features Requisite for the Optimization of ALK Tyrosine Kinase Inhibitors as Anticancer Leads.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed.
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- In Silico Evaluation of Acalypha indica Phytochemicals as Potential Antifungal Agents Targeting Saccharomyces cerevisiae Lanosterol 14-Alpha Demethylase.Cell biochemistry and biophysics · 2025Article
- Phytochemical Profile and α-Amylase Inhibitory Activity of Pomegranate Peel Extract: An In Silico and In Vitro Investigation.Food science & nutrition · 2025Article
- Identification of potential natural BCL-2 inhibitors for leukemia through an integrated virtual screening approach.BMC pharmacology & toxicology · 2025Article
- Synergy of advanced machine learning and deep neural networks with consensus molecular docking for virtual screening of anaplastic lymphoma kinase inhibitors.Journal of computer-aided molecular design · 2025Article
- Classification models and SAR analysis of anaplastic lymphoma kinase (ALK) inhibitors using machine learning algorithms with two data division methods.Molecular diversity · 2025Article
- Structural and accessibility studies highlight the differential binding of clemizole to TRPC5 and TRPC6.Journal of biomolecular structure & dynamics · 2025Article
- Chemoinformatics Study of Benzodiazepine-1, 2, 3-triazole Derivatives Targeting Butyrylcholinesterase.Journal of fluorescence · 2025Article
- Potency of anti-trematode in inhibiting cathepsin-2L and cathepsin-5L ofOpen veterinary journal · 2024Article
- Multi-Target In-Silico modeling strategies to discover novel angiotensin converting enzyme and neprilysin dual inhibitors.Scientific reports · 2024Article
- Anticancer peptides from induced tumor-suppressing cells for inhibiting osteosarcoma cells.American journal of cancer research · 2023Article
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12 authors.
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Abstract
ALK tyrosine kinase ALK TK is an important target in the development of anticancer drugs. In the present work, we have performed a QSAR analysis on a dataset of 224 molecules in order to quickly predict anticancer activity on query compounds. Double cross validation assigns an upward plunge to the genetic algorithm−multi linear regression (GA-MLR) based on robust univariate and multivariate QSAR models with high statistical performance reflected in various parameters like, fitting parameters; R2 = 0.69−0.87, F = 403.46−292.11, etc., internal validation parameters; Q2LOO = 0.69−0.86, Q2LMO = 0.69−0.86, CCCcv = 0.82−0.93, etc., or external validation parameters Q2F1 = 0.64−0.82, Q2F2 = 0.63−0.82, Q2F3 = 0.65−0.81, R2ext = 0.65−0.83 including RMSEtr < RMSEcv. The present QSAR evaluation successfully identified certain distinct structural features responsible for ALK TK inhibitory potency, such as planar Nitrogen within four bonds from the Nitrogen atom, Fluorine atom within five bonds beside the non-ring Oxygen atom, lipophilic atoms within two bonds from the ring Carbon atoms. Molecular docking, MD simulation, and MMGBSA computation results are in consensus with and complementary to the QSAR evaluations. As a result, the current study assists medicinal chemists in prioritizing compounds for experimental detection of anticancer activity, as well as their optimization towards more potent ALK tyrosine kinase inhibitor.
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