A biophysical approach of cytarabine anticancer drug insights into human serum albumin and checkpoint kinase 1
The present studies used biophysical techniques to examine the binding interaction mechanism of cytarabine anticancer drugs with human serum albumin (HSA) and checkpoint kinase 1. The UV–vis absorption spectrum of the cytarabine-HSA complex reveals a blue shift due to the presence of the cytarabine...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-01-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S221171562200474X |
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| author | Manoharan Rupavarshini Subramani Karthikeyan Sundaramoorthy Anandh Anitha Ramamoorthi Suganya Ramakrishnamurthy Ganesan Bharanidharan Prakasarao Aruna Rajendiran Mangaiyarkarasi Shanmugavel Chinnathambi Ganesh N. Pandian Singaravelu Ganesan |
| author_facet | Manoharan Rupavarshini Subramani Karthikeyan Sundaramoorthy Anandh Anitha Ramamoorthi Suganya Ramakrishnamurthy Ganesan Bharanidharan Prakasarao Aruna Rajendiran Mangaiyarkarasi Shanmugavel Chinnathambi Ganesh N. Pandian Singaravelu Ganesan |
| author_sort | Manoharan Rupavarshini |
| collection | DOAJ |
| description | The present studies used biophysical techniques to examine the binding interaction mechanism of cytarabine anticancer drugs with human serum albumin (HSA) and checkpoint kinase 1. The UV–vis absorption spectrum of the cytarabine-HSA complex reveals a blue shift due to the presence of the cytarabine drug. The results of the fluorescence spectroscopy indicate that static quenching happened as the cytarabine drug concentration in HSA was increased and thermodynamical parameters, binding constant (K) were calculated at different temperatures (293 K, 298 K, 303 K) results have good agreement with molecular docking studies. Molecular docking and molecular dynamics studies were carried out for both HSA and Chk1 protein complexes. In continuing with docking, we have also carried out DFT analysis at the cytarabine drug binding active site of HSA and Chk1 molecule to understand the internal stability at the atomic level. |
| first_indexed | 2024-03-13T04:13:44Z |
| format | Article |
| id | doaj.art-981b4c7d9dd44b0da9da7cf852918584 |
| institution | Directory Open Access Journal |
| issn | 2211-7156 |
| language | English |
| last_indexed | 2024-03-13T04:13:44Z |
| publishDate | 2023-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj.art-981b4c7d9dd44b0da9da7cf8529185842023-06-21T06:51:51ZengElsevierResults in Chemistry2211-71562023-01-015100755A biophysical approach of cytarabine anticancer drug insights into human serum albumin and checkpoint kinase 1Manoharan Rupavarshini0Subramani Karthikeyan1Sundaramoorthy Anandh2Anitha Ramamoorthi3Suganya Ramakrishnamurthy4Ganesan Bharanidharan5Prakasarao Aruna6Rajendiran Mangaiyarkarasi7Shanmugavel Chinnathambi8Ganesh N. Pandian9Singaravelu Ganesan10Division of Physics, School of Advanced Sciences, Vellore Institute of Technology University, Chennai Campus, Chennai 127, IndiaCentre for Healthcare Advancement, Innovation and Research, Vellore Institute of Technology University, Chennai Campus, Chennai 127, India; Corresponding author.Department of Medical Physics, Anna University, Chennai 600 025, IndiaVelammal Intitute of Technology, Velammal Knowledge Park, Panchetti-601204, Tamil Nadu, IndiaDepartment of Medical Physics, Anna University, Chennai 600 025, IndiaDepartment of Medical Physics, Anna University, Chennai 600 025, IndiaDepartment of Medical Physics, Anna University, Chennai 600 025, IndiaCentre for Nanotechnology Research, Vellore Institute of Technology, Vellore 632014, Tamil Nadu, IndiaInstitute for Integrated Cell-Material Sciences, Institute for Advanced Study, Kyoto University, Kyoto 616-8510 JapanInstitute for Integrated Cell-Material Sciences, Institute for Advanced Study, Kyoto University, Kyoto 616-8510 JapanDepartment of Medical Physics, Anna University, Chennai 600 025, IndiaThe present studies used biophysical techniques to examine the binding interaction mechanism of cytarabine anticancer drugs with human serum albumin (HSA) and checkpoint kinase 1. The UV–vis absorption spectrum of the cytarabine-HSA complex reveals a blue shift due to the presence of the cytarabine drug. The results of the fluorescence spectroscopy indicate that static quenching happened as the cytarabine drug concentration in HSA was increased and thermodynamical parameters, binding constant (K) were calculated at different temperatures (293 K, 298 K, 303 K) results have good agreement with molecular docking studies. Molecular docking and molecular dynamics studies were carried out for both HSA and Chk1 protein complexes. In continuing with docking, we have also carried out DFT analysis at the cytarabine drug binding active site of HSA and Chk1 molecule to understand the internal stability at the atomic level.http://www.sciencedirect.com/science/article/pii/S221171562200474XCytarabine – anticancer drugDrug binding pocketFRETMolecular dockingMolecular dynamicsDensity Functional Theory |
| spellingShingle | Manoharan Rupavarshini Subramani Karthikeyan Sundaramoorthy Anandh Anitha Ramamoorthi Suganya Ramakrishnamurthy Ganesan Bharanidharan Prakasarao Aruna Rajendiran Mangaiyarkarasi Shanmugavel Chinnathambi Ganesh N. Pandian Singaravelu Ganesan A biophysical approach of cytarabine anticancer drug insights into human serum albumin and checkpoint kinase 1 Results in Chemistry Cytarabine – anticancer drug Drug binding pocket FRET Molecular docking Molecular dynamics Density Functional Theory |
| title | A biophysical approach of cytarabine anticancer drug insights into human serum albumin and checkpoint kinase 1 |
| title_full | A biophysical approach of cytarabine anticancer drug insights into human serum albumin and checkpoint kinase 1 |
| title_fullStr | A biophysical approach of cytarabine anticancer drug insights into human serum albumin and checkpoint kinase 1 |
| title_full_unstemmed | A biophysical approach of cytarabine anticancer drug insights into human serum albumin and checkpoint kinase 1 |
| title_short | A biophysical approach of cytarabine anticancer drug insights into human serum albumin and checkpoint kinase 1 |
| title_sort | biophysical approach of cytarabine anticancer drug insights into human serum albumin and checkpoint kinase 1 |
| topic | Cytarabine – anticancer drug Drug binding pocket FRET Molecular docking Molecular dynamics Density Functional Theory |
| url | http://www.sciencedirect.com/science/article/pii/S221171562200474X |
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