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Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches.
Kirubhanand, C; Merciline Leonora, J; Anitha, S; Sangeetha, R; Nachammai, K T; Langeswaran, K; Gowtham Kumar, S.
Afiliación
  • Kirubhanand C; Department of Anatomy, All India Institute of Medical Sciences, Nagpur, Maharashtra, India.
  • Merciline Leonora J; PG and Research Department of Physics, Government Arts College, Madurai, Tamil Nadu, India.
  • Anitha S; Department of Physics, ArulmiguPalaniandavar College of Arts and Science, Palani, Tamil Nadu, India.
  • Sangeetha R; Department of Physics, Mannar Thirumalai Naicker College, Madurai, Tamil Nadu, India.
  • Nachammai KT; Department of Biotechnology, Science Campus, Alagappa University, Karaikudi, Tamil Nadu, India.
  • Langeswaran K; Department of Biotechnology, Science Campus, Alagappa University, Karaikudi, Tamil Nadu, India.
  • Gowtham Kumar S; Faculty of Allied Health Sciences, Chettinad Hospital & Research Institute, Chettinad Academy of Research and Education, Kelambakkam, Tamil Nadu, India.
Front Mol Biosci ; 10: 1124563, 2023.
Article en En | MEDLINE | ID: mdl-36845553
Introduction: Non-Small Cell Lung Cancer is the most prevalent type of cancer in lung cancer. Chemotherapy, radiation therapy, and other conventional cancer treatments have a low success rate. Thus, creating new medications is essential to halt the spread of lung cancer. Methods: In this study bioactive nature of lochnericine against Non-Small Cell Lung Cancer (NSCLC) was analyzed using various computational approaches such as quantum chemical calculations, molecular docking, and molecular dynamic simulation. Furthermore, the MTT assay shows the anti-proliferation activity of lochnericine. Results and Discussion: Using Frontier Molecular Orbital (FMO), the calculated band gap energy value associated with bioactive compounds and the molecule's potential bioactivity is confirmed. The H38 hydrogen atom and O1 oxygen atom in the molecule are effectively electrophilic, and potential nucleophilic attack sites were confirmed through analysis of the Molecular electrostatic potential surface. Furthermore, the electrons within the molecule were delocalized, which confers bioactivity on the title molecule and was authorized through Mulliken atomic charge distribution analysis. A molecular docking study revealed that lochnericine inhibits non-small cell lung cancer-associated targeted protein. The lead molecule and targeted protein complex were stable during molecular dynamics simulation studies till the simulation period. Further, lochnericine demonstrated remarkable anti-proliferative and apoptotic features against A549 lung cancer cells. The current investigation powerfully suggests that lochnericine is a potential candidate for lung cancer.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Front Mol Biosci Año: 2023 Tipo del documento: Article País de afiliación: India Pais de publicación: Suiza
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Front Mol Biosci Año: 2023 Tipo del documento: Article País de afiliación: India Pais de publicación: Suiza