Evidence map›Paper›PMID 40278942›Full record

ArticleJournal of computer-aided molecular design2025

Anticancer potential of novel benzothiazolyl piperidine-3-carboxamide derivatives as CDKs and VEGFR2 multi-target kinase inhibitors.

Obaid Afzal, Ali Altharawi, Safar M Alqahtani, Manal A Alossaimi, Taibah Aldakhil, Abdulmalik S A Altamimi, Alhumaidi Alabbas, Mubarak A Alamri

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Article in Journal of computer-aided molecular design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

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Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

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4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

8 authors.

Obaid AfzalDepartment of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam bin Abdulaziz University, Al-Kharj, 11942, Saudi Arabia. o.akram@psau.edu.sa.ORCID 0000-0002-4188-5592
Ali AltharawiDepartment of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam bin Abdulaziz University, Al-Kharj, 11942, Saudi Arabia.
Safar M AlqahtaniDepartment of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam bin Abdulaziz University, Al-Kharj, 11942, Saudi Arabia.
Manal A AlossaimiDepartment of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam bin Abdulaziz University, Al-Kharj, 11942, Saudi Arabia.
Taibah AldakhilDepartment of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam bin Abdulaziz University, Al-Kharj, 11942, Saudi Arabia.
Abdulmalik S A AltamimiDepartment of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam bin Abdulaziz University, Al-Kharj, 11942, Saudi Arabia.
Alhumaidi AlabbasDepartment of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam bin Abdulaziz University, Al-Kharj, 11942, Saudi Arabia.
Mubarak A AlamriDepartment of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam bin Abdulaziz University, Al-Kharj, 11942, Saudi Arabia.

Funding

Prince Sattam bin Abdulaziz University PSAU/2025/R/1446
6 · The paper itself

Abstract

The inhibition of cyclin-dependent kinases is a viable anticancer therapy due to their critical function in regulating cell cycle progression and transcription. The present study intended to design novel benzothiazolyl piperidine-3-carboxamide derivatives as multi-target CDKs and VEGFR2 inhibitor. Novel benzothiazolyl piperidine-3-carboxamide derivatives varying smaller and bulkier N-substitution at piperidine motif (4a-f) were designed based on the key structural features of SNS-032 (a CDK and VEGFR2 inhibitor). The compounds were subjected to extra-precision docking on seven CDKs and VEGFR2 kinase targets. The results revealed superior score/interaction of compounds with three CDKs (CDK2, CDK5, and CDK6) and VEGFR2, as compared to SNS-032. The best poses of 3, 4b, 4c and SNS-032 were used in WaterMap study to analyze the hydration sites. MD simulations (100 ns) in the TIP3P water model for 4c and SNS-032 were performed to analyze the trajectories for the deviation, fluctuations and intermolecular interaction, followed by the binding free energy calculations (MM-GBSA). All the compounds were synthesized and spectroscopically characterized by NMR, HPLC and LC-MS. In vitro CDKs (CDK2, CDK5, and CDK6) and VEGFR2 kinase inhibition assays revealed higher potency of compounds 3 (IC

Indexed as

Antineoplastic AgentsCyclin-Dependent KinasesPiperidinesProtein Kinase InhibitorsVascular Endothelial Growth Factor Receptor-2Cell Line, TumorCell ProliferationCyclin-Dependent Kinase 2HumansMolecular Docking SimulationMolecular Dynamics SimulationStructure-Activity RelationshipAntineoplastic AgentsCyclin-Dependent Kinase 2Cyclin-Dependent KinasesKDR protein, humanPiperidinesProtein Kinase InhibitorsVascular Endothelial Growth Factor Receptor-2BenzothiazoleCancerCDKsMolecular dockingVEGFR2

Identifiers

PMID40278942

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.