Evaluation of fluorinated phospholipid analogs: A study on ADMET profiles, molecular docking and dynamics simulation in anticancer therapy
Fluorinated phospholipid analogs Edelfosine and Ilmofosine drug reveal expressive potential as antineoplastic factors though targeted interaction with heat shock protein (HSP70KDa1A), an essential mediator in cancer pathophysiology. Using evolved computational approaches, this research evaluated the...
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Elsevier
2025-01-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844025001197 |
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| author | Saqib Ishaq Obaid Habib Abdul Aziz Raheel Tahir Hira Mushtaq Said Hassan Sarah Sarwar Mohammad S. Mubarak Ajaz Ahmad Amin Ullah |
| author_facet | Saqib Ishaq Obaid Habib Abdul Aziz Raheel Tahir Hira Mushtaq Said Hassan Sarah Sarwar Mohammad S. Mubarak Ajaz Ahmad Amin Ullah |
| author_sort | Saqib Ishaq |
| collection | DOAJ |
| description | Fluorinated phospholipid analogs Edelfosine and Ilmofosine drug reveal expressive potential as antineoplastic factors though targeted interaction with heat shock protein (HSP70KDa1A), an essential mediator in cancer pathophysiology. Using evolved computational approaches, this research evaluated their ADMET (absorption, distribution, metabolism, excretion and toxicity) profiles receptor binding affinities and molecular dynamics. Molecular docking discernible vigorous interactions with Edelfosine drug displaying greater binding stability and consistent hydrogen bonding as confirmed by 100 ns molecular dynamics simulations. Comparative interpretation emphasized Edelfosine drug enhanced pharmacokinetic properties depicted by lower RMSD values, stable solvent-accessible surface area and reduced structural fluctuations relative to Ilmofosine drug. Functional annotation and phylogenetic investigation affirmed the evolutionary conservation and pivotal biological function of heat shock protein (HSP70KDa1A). These findings position Edelfosine drug as a promising candidate for targeted cancer therapy appropriated further experimental validation to elucidate its mechanisms of action and therapeutic efficacy. |
| format | Article |
| id | doaj-art-0dd5ff0e88344066bf418b08ef123a69 |
| institution | Kabale University |
| issn | 2405-8440 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj-art-0dd5ff0e88344066bf418b08ef123a692025-02-02T05:28:03ZengElsevierHeliyon2405-84402025-01-01112e41739Evaluation of fluorinated phospholipid analogs: A study on ADMET profiles, molecular docking and dynamics simulation in anticancer therapySaqib Ishaq0Obaid Habib1Abdul Aziz2Raheel Tahir3Hira Mushtaq4Said Hassan5Sarah Sarwar6Mohammad S. Mubarak7Ajaz Ahmad8Amin Ullah9Guangdong Provincial Key Laboratory of System Biology and Synthetics Biology for Urogenital Tumors, School of Basic Medicine, Shenzhen University Medical School, Shenzhen University (SZU), Guangdong, China; Department of Computer Sciences and Bioinformatics, Khushal Khan Khattak University, Karak, Khyber Pakhtunkhwa, Pakistan; Corresponding author. Guangdong Provincial Key Laboratory of System Biology and Synthetics Biology for Urogenital Tumors, School of Basic Medicine, Shenzhen University Medical School, Shenzhen University (SZU), Guangdong, China.Guangdong Provincial Key Laboratory of System Biology and Synthetics Biology for Urogenital Tumors, School of Basic Medicine, Shenzhen University Medical School, Shenzhen University (SZU), Guangdong, ChinaDepartment of Computer Sciences and Bioinformatics, Khushal Khan Khattak University, Karak, Khyber Pakhtunkhwa, PakistanDepartment of Biotechnology and Genetic Engineering, Kohat University of Science and Technology (KUST), Kohat, KP, PakistanCentre of Biotechnology and Microbiology, University of Peshawar, 25000, Peshawar, PakistanInstitute of Biotechnology and Microbiology, Bacha Khan University Charsada, 24550, Charsada, PakistanDepartment of Biochemistry, Shaheed Benazir Bhutto Women University Peshawar, 25000, Peshawar, PakistanDepartment of Chemistry, Indiana University Bloomington, 47405, Bloomington, USA; Department of Chemistry, University of Jordan, Amman, 11942, JordanDepartment of Clinical Pharmacy, College of Pharmacy, King Saud University, 11451, Riyadh, Saudi ArabiaDepartment of Allied Health Sciences, Molecular Biology Lab, Iqra National University (INU) Peshawar, 25000, Peshawar, Pakistan; Corresponding author.Fluorinated phospholipid analogs Edelfosine and Ilmofosine drug reveal expressive potential as antineoplastic factors though targeted interaction with heat shock protein (HSP70KDa1A), an essential mediator in cancer pathophysiology. Using evolved computational approaches, this research evaluated their ADMET (absorption, distribution, metabolism, excretion and toxicity) profiles receptor binding affinities and molecular dynamics. Molecular docking discernible vigorous interactions with Edelfosine drug displaying greater binding stability and consistent hydrogen bonding as confirmed by 100 ns molecular dynamics simulations. Comparative interpretation emphasized Edelfosine drug enhanced pharmacokinetic properties depicted by lower RMSD values, stable solvent-accessible surface area and reduced structural fluctuations relative to Ilmofosine drug. Functional annotation and phylogenetic investigation affirmed the evolutionary conservation and pivotal biological function of heat shock protein (HSP70KDa1A). These findings position Edelfosine drug as a promising candidate for targeted cancer therapy appropriated further experimental validation to elucidate its mechanisms of action and therapeutic efficacy.http://www.sciencedirect.com/science/article/pii/S2405844025001197ADMET propertiesToxicityAdmetsarCLC-PredMolecular dockingMD simulation |
| spellingShingle | Saqib Ishaq Obaid Habib Abdul Aziz Raheel Tahir Hira Mushtaq Said Hassan Sarah Sarwar Mohammad S. Mubarak Ajaz Ahmad Amin Ullah Evaluation of fluorinated phospholipid analogs: A study on ADMET profiles, molecular docking and dynamics simulation in anticancer therapy Heliyon ADMET properties Toxicity Admetsar CLC-Pred Molecular docking MD simulation |
| title | Evaluation of fluorinated phospholipid analogs: A study on ADMET profiles, molecular docking and dynamics simulation in anticancer therapy |
| title_full | Evaluation of fluorinated phospholipid analogs: A study on ADMET profiles, molecular docking and dynamics simulation in anticancer therapy |
| title_fullStr | Evaluation of fluorinated phospholipid analogs: A study on ADMET profiles, molecular docking and dynamics simulation in anticancer therapy |
| title_full_unstemmed | Evaluation of fluorinated phospholipid analogs: A study on ADMET profiles, molecular docking and dynamics simulation in anticancer therapy |
| title_short | Evaluation of fluorinated phospholipid analogs: A study on ADMET profiles, molecular docking and dynamics simulation in anticancer therapy |
| title_sort | evaluation of fluorinated phospholipid analogs a study on admet profiles molecular docking and dynamics simulation in anticancer therapy |
| topic | ADMET properties Toxicity Admetsar CLC-Pred Molecular docking MD simulation |
| url | http://www.sciencedirect.com/science/article/pii/S2405844025001197 |
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