Evidence map›Paper›PMID 39354859›Full record

ArticleCurrent computer-aided drug design2024

Design,

Sujoy Karmakar, Hriday Kumar Basak, Uttam Paswan, Soumen Saha, Samir Kumar Mandal, Abhik Chatterjee

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Article in Current computer-aided drug design, 2024. 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

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2 · The registry

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4 · The record

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5 · Who and what money

Authors and funding

6 authors.

Sujoy KarmakarDesign, Synthesis and Simulation Laboratory, Department of Chemistry, Raiganj University, 733134, WB, India.
Hriday Kumar BasakDesign, Synthesis and Simulation Laboratory, Department of Chemistry, Raiganj University, 733134, WB, India.
Uttam PaswanDesign, Synthesis and Simulation Laboratory, Department of Chemistry, Raiganj University, 733134, WB, India.
Soumen SahaDepartment of Chemistry, TDB College, Raniganj, Paschim Bardhaman, 713347, WB, India.ORCID 0000-0002-5771-5192
Samir Kumar MandalDepartment of Chemistry, Saldiha College, Saldiha, Bankura, 722173, WB, India.
Abhik ChatterjeeDesign, Synthesis and Simulation Laboratory, Department of Chemistry, Raiganj University, 733134, WB, India.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

backgroundPeople of all nationalities and social classes are now affected by the growing issue of hypertension. Over time, there has been a consistent rise in the fatality rate. A range of therapeutic compounds, on the other hand, are often used to handle hypertension.

objectivesThe objectives of this study are first to design potential antihypertensive drugs based on the DHP scaffold, secondly, to analyse drug-likeness properties of the ligands and investigate their molecular mechanisms of binding to the model protein Cav1.2 and finally to synthesise the best ligand. MATERIALS AND

methodsDue to the lack of 3D structures for human Cav1.2, the protein structure was modelled using a homology modelling approach. A protein-ligand complex's strength and binding interaction were investigated using molecular docking and molecular dynamics techniques. DFT-based electronic properties of the ligand were calculated using the M06-2X/ def2- TZVP level of theory. The SwissADME website was used to study the ADMET properties.

resultsIn this study, a series of DHP compounds (19 compounds) were properly designed to act as calcium channel blockers. Among these compounds, compound 16 showed excellent binding scores (-11.6 kcal/mol). This compound was synthesised with good yield and characterised. To assess the structural features of the synthesised molecule quantum chemical calculations were performed.

conclusionBased on molecular docking, molecular dynamics simulations, and drug-likeness properties of compound 16 can be used as a potential calcium channel blocker.

Indexed as

Calcium Channel BlockersCalcium Channels, L-TypeDihydropyridinesDrug DesignMolecular Docking SimulationMolecular Dynamics SimulationAntihypertensive AgentsComputer SimulationDensity Functional TheoryHumansLigands1,4-dihydropyridineAntihypertensive AgentsCalcium Channel BlockersCalcium Channels, L-TypeDihydropyridinesLigandscalcium channeldensity functional theoryelectronic properties.Hypertensionmolecular dockingmolecular dynamics simulation

Identifiers

PMID39354859

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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.