Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches
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 bioact...
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Frontiers Media S.A.
2023-02-01
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| Series: | Frontiers in Molecular Biosciences |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fmolb.2023.1124563/full |
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| author | C. Kirubhanand J. Merciline Leonora S. Anitha R. Sangeetha K. T. Nachammai K. Langeswaran S. Gowtham Kumar |
| author_facet | C. Kirubhanand J. Merciline Leonora S. Anitha R. Sangeetha K. T. Nachammai K. Langeswaran S. Gowtham Kumar |
| author_sort | C. Kirubhanand |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-10T16:24:57Z |
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| id | doaj.art-ba7d4ff044304f3e8e2b480fbc2e481b |
| institution | Directory Open Access Journal |
| issn | 2296-889X |
| language | English |
| last_indexed | 2024-04-10T16:24:57Z |
| publishDate | 2023-02-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Molecular Biosciences |
| spelling | doaj.art-ba7d4ff044304f3e8e2b480fbc2e481b2023-02-09T07:21:03ZengFrontiers Media S.A.Frontiers in Molecular Biosciences2296-889X2023-02-011010.3389/fmolb.2023.11245631124563Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approachesC. Kirubhanand0J. Merciline Leonora1S. Anitha2R. Sangeetha3K. T. Nachammai4K. Langeswaran5S. Gowtham Kumar6Department of Anatomy, All India Institute of Medical Sciences, Nagpur, Maharashtra, IndiaPG and Research Department of Physics, Government Arts College, Madurai, Tamil Nadu, IndiaDepartment of Physics, ArulmiguPalaniandavar College of Arts and Science, Palani, Tamil Nadu, IndiaDepartment of Physics, Mannar Thirumalai Naicker College, Madurai, Tamil Nadu, IndiaDepartment of Biotechnology, Science Campus, Alagappa University, Karaikudi, Tamil Nadu, IndiaDepartment of Biotechnology, Science Campus, Alagappa University, Karaikudi, Tamil Nadu, IndiaFaculty of Allied Health Sciences, Chettinad Hospital & Research Institute, Chettinad Academy of Research and Education, Kelambakkam, Tamil Nadu, IndiaIntroduction: 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.https://www.frontiersin.org/articles/10.3389/fmolb.2023.1124563/fulllochnericinequantum chemical calculationsmolecular dockingmolecular dynamicsanticancer studynon-small lung cancer |
| spellingShingle | C. Kirubhanand J. Merciline Leonora S. Anitha R. Sangeetha K. T. Nachammai K. Langeswaran S. Gowtham Kumar Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches Frontiers in Molecular Biosciences lochnericine quantum chemical calculations molecular docking molecular dynamics anticancer study non-small lung cancer |
| title | Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches |
| title_full | Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches |
| title_fullStr | Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches |
| title_full_unstemmed | Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches |
| title_short | Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches |
| title_sort | targeting potential receptor molecules in non small cell lung cancer nsclc using in silico approaches |
| topic | lochnericine quantum chemical calculations molecular docking molecular dynamics anticancer study non-small lung cancer |
| url | https://www.frontiersin.org/articles/10.3389/fmolb.2023.1124563/full |
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