Virtual screening and molecular dynamics simulation of natural compounds as potential inhibitors of serine/threonine kinase 16 for anticancer drug discovery

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Autor(es): dc.contributorUniversity of Thi-Qar-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorAdekunleAjasin University-
Autor(es): dc.contributorMinistry of Ayush-
Autor(es): dc.contributorIndian Institute of Technology Delhi-
Autor(es): dc.contributorSinhgad College of Pharmacy-
Autor(es): dc.creatorAl-Fahad, Dhurgham-
Autor(es): dc.creatorRopón-Palacios, G.-
Autor(es): dc.creatorOmoboyowa, Damilola A.-
Autor(es): dc.creatorSingh, Gagandeep-
Autor(es): dc.creatorPatil, Rajesh B.-
Data de aceite: dc.date.accessioned2025-08-21T20:12:34Z-
Data de disponibilização: dc.date.available2025-08-21T20:12:34Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2023-12-31-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1007/s11030-024-10931-8-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/301622-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/301622-
Descrição: dc.descriptionSerine/threonine kinase 16 (STK 16) is involved in many facets of cellular regulation; activation of STK 16 plays a crucial role in the migration of cancer cells. Therefore, it is a novel target for the discovery of anticancer agents. Herein, virtual screening and dynamics simulation were used to screen a large library of natural compounds against STK 16 using Schrodinger suit 2021-2 and GROMACS 2021.6. The results predicted five molecules with high binding affinity against the target, with NPC132329 (Arcyriaflavin C) and NPC160898 having higher binding affinity and molecular mechanics generalized born surface area (MM/GBSA), suggesting that it is better than the standard inhibitor. The molecular dymanics (MD) simulation studies showed that the STK 16-NPC132329 complex has the lowest root mean square deviation, and STK 16-NPC160898 was the most stable compared with the standard drug and selective STK 16 inhibitor. The minimal fluctuation was observed in the STK 16-NPC132329 and STK 16-NPC160898 complexes based on the root mean square fluctuation trajectory with NPC132329 and NPC160898 forming 2 and 3 hydrogen bonds respectively with the amino acid residue of the target’s binding site. Overall, NPC132329 and NPC160898 are better STK 16 inhibitors than the standard drug and selective inhibitor, which can be further studied to discover novel anticancer drugs.-
Descrição: dc.descriptionDepartment of Pharmaceutical Science College of Pharmacy University of Thi-Qar-
Descrição: dc.descriptionDepartment of Physics IBILCE São Paulo State University (UNESP), RuaCristóvão Colombo, 2265, SP-
Descrição: dc.descriptionPhyto-Medicine and Computational Biology Laboratory Department of Biochemistry AdekunleAjasin University, Akungba-Akoko-
Descrição: dc.descriptionSection of Microbiology and Chemistry Central Ayurveda Research Institute Jhansi CCRAS Ministry of Ayush-
Descrição: dc.descriptionKusuma School of Biological Sciences Indian Institute of Technology Delhi-
Descrição: dc.descriptionDepartment of Pharmaceutical Chemistry Sinhgad Technical Education Society’s Sinhgad College of Pharmacy-
Descrição: dc.descriptionDepartment of Physics IBILCE São Paulo State University (UNESP), RuaCristóvão Colombo, 2265, SP-
Idioma: dc.languageen-
Relação: dc.relationMolecular Diversity-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectGROMACS-
Palavras-chave: dc.subjectMD simulation-
Palavras-chave: dc.subjectMolecular docking-
Palavras-chave: dc.subjectSchrodinger-
Palavras-chave: dc.subjectSTK 16-
Título: dc.titleVirtual screening and molecular dynamics simulation of natural compounds as potential inhibitors of serine/threonine kinase 16 for anticancer drug discovery-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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