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Nuttee Suree. Computational approaches for studying the effect of C7 functionality on binding affinity and dynamics of complexes formed between protein kinase C delta and its modulators. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2020.
Computational approaches for studying the effect of C7 functionality on binding affinity and dynamics of complexes formed between protein kinase C delta and its modulators
Name: Punyaporn Pongsuwan
Organization :
Chiang Mai University. Faculty of Science, Chiang Mai University. Graduate School
Name: Suriya Tateing
Organization :
Chiang Mai University. Faculty of Science, Chiang Mai University. Graduate School
Name: Nuttee Suree
Organization :
Chiang Mai University. Faculty of Science, Chiang Mai University. Center for AIDS Drug Discovery
Email :
sortase@gmail.com, nuttee.suree@cmu.ac.th
ThaSH:
Protein kinase C
ThaSH:
Molecular dynamics
Abstract:
Protein Kinase C (PKC) has been associated with several emerging diseases. However, structural insight into activation mechanism of PKC is still lacking. In this work, computational methods including molecular mechanics (MM) and molecular dynamics (MD) simulations were employed to investigate the mechanistic details of the protein kinase C delta isoform when it binds to potent modulators, namely bryostatin 1, and its synthetic analogs ('bryologs'). Three bryologs those are different in the C7 functionality were explored for possible pharmacophore influence on the PKC binding affinity when compared with bryostatin 1. From the MD simulations, bryolog 1 with a nonpolar C7 group forms a hydrophobic interaction with M239, similarly to bryostatin 1. This interaction was partially observed from bryolog 2, but not from bryolog 3. Binding energies, calculated from molecular mechanics MM-PBSA, of the PKC complexes formed with bryostatin 1, bryolog 1, bryolog 2, and bryolog 3 are, respectively, -46.27, -40.67, -40.34, and -29.44 kcal/mol, thus confirming the observed MD results. Energy decomposition calculations, which describe individual protein residue contribution to the binding, also confirm this trend. The combined computational data indicate that high polar functionality is unfavorable at position C7. This finding can prove useful in designing novel compounds targeting PKC
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2020
Modified:
2023-12-20
Issued:
2023-12-20
บทความ/Article
application/pdf
BibliograpyCitation :
In the Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn in association, Thammasat University Faculty of Science and Technology. The Pure and Applied Chemistry International Conference 2020 (PACCON 2020) (CB117-122). Bangkok : Thammasat University
eng
©copyrights King Mongkut's University of Technology North Bangkok
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ใช้เวลา
0.018432 วินาที
Punyaporn Pongsuwan
| Title | Contributor | Type |
|---|---|---|
| Computational approaches for studying the effect of C7 functionality on binding affinity and dynamics of complexes formed between protein kinase C delta and its modulators
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Punyaporn Pongsuwan;Suriya Tateing;Nuttee Suree | บทความ/Article |
Suriya Tateing
| Title | Contributor | Type |
|---|---|---|
| Computational approaches for studying the effect of C7 functionality on binding affinity and dynamics of complexes formed between protein kinase C delta and its modulators
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Punyaporn Pongsuwan;Suriya Tateing;Nuttee Suree | บทความ/Article |
Nuttee Suree
| Title | Contributor | Type |
|---|---|---|
| Membrane permeabilization of antimicrobial peptide nisin and its potential for cancer treatment
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Chanita Phetdee;Nuttee Suree;Panchika Prangkio | บทความ/Article | |
| In Silico study of SIRT1 inhibitors targeting HIV-1 gene transcription
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Anocha Vongmanee;Nuttee Suree | บทความ/Article | |
| Computational approaches for studying the effect of C7 functionality on binding affinity and dynamics of complexes formed between protein kinase C delta and its modulators
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Punyaporn Pongsuwan;Suriya Tateing;Nuttee Suree | บทความ/Article | |
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