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Yıl 2025, Cilt: 9 Sayı: 4, 40 - 53

Ashif Bahrudeen , Naveen Kumar Rajasekaran , Chetan Ashok , J Srikanth , Logeshwari B , Sivaraman Dhanasekaran , Mahendran Sekar , Ling Shing Wong , Vetriselvan Subramaniyan

Öz

Kaynakça

  • [1] sşldkcşlsdcs
  • [2]m smdclmsdlşscd

Exploring the Inhibitory Potential of Podolactone B against Human Acetylcholinesterase: A Docking Study

Yıl 2025, Cilt: 9 Sayı: 4, 40 - 53

Ashif Bahrudeen , Naveen Kumar Rajasekaran , Chetan Ashok , J Srikanth , Logeshwari B , Sivaraman Dhanasekaran , Mahendran Sekar , Ling Shing Wong , Vetriselvan Subramaniyan

Öz

In this work, a novel therapeutic drug for treating Alzheimer's disease is molecularly simulated. The cholinergic hypothesis is the treatment approach used in this investigation. With a substance derived from the natural podocarpus derivative Podolactone B. The goal was to alter cholinergic activity by inhibiting Acetylcholinesterase. The study was performed In-silico Molecular docking in AutoDock Vina, performed on Galantamine and Podolactone B against the Crystal Structure of Human Acetylcholinesterase and PyMOL software was used to investigate the binding mode and interaction of the ligand with the receptor. Molecular dynamics in Gromacs software, the trajectory of stimulation was examined using a variety of tools, including the radius of gyration (RG), solvent accessible surface area (SASA), hydrogen bonding, protein root mean square deviation (RSMD), and root mean square fluctuation (RMSF), to study structural and dynamic properties of the simulated system, such as its overall shape flexibility and interaction with surrounding solvent. MMPBSA simulations were performed on the complex of target. To ascertain the binding affinity and the contributions of various energy terms to the total binding energy for inhibition, the resulting energy components were examined. This study shows that Podolactone B has a good binding affinity might operate as an acetylcholinesterase inhibitor.

Anahtar Kelimeler

Podolactone B acetylcholinesterase Alzheimer’s disease podocarpus docking studies molecular dynamics

Etik Beyan

Ethical clearance not applicable for this research.

Destekleyen Kurum

Sri Ramachandra Faculty of Pharmacy, Sri Ramachandra Institute of Higher Education and Research (DU)

Teşekkür

The authors would like to express their gratitude to Sri Ramachandra Institute of Higher Education and Research (DU) for providing all the necessary resources for the research to be completed successfully.

Kaynakça

  • [1] sşldkcşlsdcs
  • [2]m smdclmsdlşscd
Toplam 2 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Fotokimya
Bölüm Research Article
Yazarlar

Ashif Bahrudeen 0009-0002-2611-4623

Naveen Kumar Rajasekaran 0009-0004-4988-4481

Chetan Ashok 0000-0002-5345-3658

J Srikanth 0000-0003-3514-7654

Logeshwari B 0000-0002-4566-907X

Sivaraman Dhanasekaran 0000-0002-6889-2434

Mahendran Sekar 0000-0002-3022-6137

Ling Shing Wong 0000-0002-5869-0804

Vetriselvan Subramaniyan 0000-0002-9629-9494

Erken Görünüm Tarihi 16 Ocak 2025
Yayımlanma Tarihi
Gönderilme Tarihi 23 Kasım 2024
Kabul Tarihi 31 Aralık 2024
Yayımlandığı Sayı Yıl 2025 Cilt: 9 Sayı: 4

Kaynak Göster

APA Bahrudeen, A., Rajasekaran, N. K., Ashok, C., Srikanth, J., vd. (2025). Exploring the Inhibitory Potential of Podolactone B against Human Acetylcholinesterase: A Docking Study. Turkish Computational and Theoretical Chemistry, 9(4), 40-53.
AMA Bahrudeen A, Rajasekaran NK, Ashok C, Srikanth J, B L, Dhanasekaran S, Sekar M, Wong LS, Subramaniyan V. Exploring the Inhibitory Potential of Podolactone B against Human Acetylcholinesterase: A Docking Study. Turkish Comp Theo Chem (TC&TC). Ocak 2025;9(4):40-53.
Chicago Bahrudeen, Ashif, Naveen Kumar Rajasekaran, Chetan Ashok, J Srikanth, Logeshwari B, Sivaraman Dhanasekaran, Mahendran Sekar, Ling Shing Wong, ve Vetriselvan Subramaniyan. “Exploring the Inhibitory Potential of Podolactone B Against Human Acetylcholinesterase: A Docking Study”. Turkish Computational and Theoretical Chemistry 9, sy. 4 (Ocak 2025): 40-53.
EndNote Bahrudeen A, Rajasekaran NK, Ashok C, Srikanth J, B L, Dhanasekaran S, Sekar M, Wong LS, Subramaniyan V (01 Ocak 2025) Exploring the Inhibitory Potential of Podolactone B against Human Acetylcholinesterase: A Docking Study. Turkish Computational and Theoretical Chemistry 9 4 40–53.
IEEE A. Bahrudeen, N. K. Rajasekaran, C. Ashok, J. Srikanth, L. B, S. Dhanasekaran, M. Sekar, L. S. Wong, ve V. Subramaniyan, “Exploring the Inhibitory Potential of Podolactone B against Human Acetylcholinesterase: A Docking Study”, Turkish Comp Theo Chem (TC&TC), c. 9, sy. 4, ss. 40–53, 2025.
ISNAD Bahrudeen, Ashif vd. “Exploring the Inhibitory Potential of Podolactone B Against Human Acetylcholinesterase: A Docking Study”. Turkish Computational and Theoretical Chemistry 9/4 (Ocak 2025), 40-53.
JAMA Bahrudeen A, Rajasekaran NK, Ashok C, Srikanth J, B L, Dhanasekaran S, Sekar M, Wong LS, Subramaniyan V. Exploring the Inhibitory Potential of Podolactone B against Human Acetylcholinesterase: A Docking Study. Turkish Comp Theo Chem (TC&TC). 2025;9:40–53.
MLA Bahrudeen, Ashif vd. “Exploring the Inhibitory Potential of Podolactone B Against Human Acetylcholinesterase: A Docking Study”. Turkish Computational and Theoretical Chemistry, c. 9, sy. 4, 2025, ss. 40-53.
Vancouver Bahrudeen A, Rajasekaran NK, Ashok C, Srikanth J, B L, Dhanasekaran S, Sekar M, Wong LS, Subramaniyan V. Exploring the Inhibitory Potential of Podolactone B against Human Acetylcholinesterase: A Docking Study. Turkish Comp Theo Chem (TC&TC). 2025;9(4):40-53.
 Kapak Resmi İndir

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)