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Pregled bibliografske jedinice broj: 1080417

Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors

Kandagalla, Shivananda; Belenahalli Shekarappa, Sharath; Rimac, Hrvoje; Grishina, Maria A.; Potemkin, Vladimir A.; Hanumanthappa, Manjunatha
Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors // Journal of molecular graphics & modelling, 101 (2020), 107756, 11 doi:10.1016/j.jmgm.2020.107756 (međunarodna recenzija, članak, znanstveni)

CROSBI ID: 1080417 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors

Autori
Kandagalla, Shivananda ; Belenahalli Shekarappa, Sharath ; Rimac, Hrvoje ; Grishina, Maria A. ; Potemkin, Vladimir A. ; Hanumanthappa, Manjunatha

Izvornik
Journal of molecular graphics & modelling (1093-3263) 101 (2020); 107756, 11

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
EP300 ; HAT domain ; CNB001 ; curcumin analogues ; docking ; molecular dynamics

Sažetak
Acetylation plays a key role in maintaining and balancing cellular regulation and homeostasis. Acetyltransferases are an important class of enzymes which mediate this acetylation process. EP300 is a type 3 major lysine (K) acetyl transferase, and its aberrant activity is implicated in many human diseases. Hence, targeting EP300 mediated acetylation is a necessary step to control the associated diseases. Currently, a few EP300 inhibitors are known, among which curcumin is the most widely investigated molecule. However, due to its instability, chemical aggregation and reactivity, its inhibitory activity against the EP300 acetyltransferase domain is disputable. To address this curcumin problem, different curcumin analogues have been synthesized. These molecules were selected for screening against the EP300 acetyltransferase domain using in silico docking and MD analysis. We have successfully elucidated that the curcumin analogue CNB001 is a potential EP300 inhibitor with good drug-like characteristics.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Interdisciplinarne prirodne znanosti, Farmacija



POVEZANOST RADA

Ustanove:
Farmaceutsko-biokemijski fakultet, Zagreb

Profili:

Avatar Url Hrvoje Rimac (autor)

Poveznice na cjeloviti tekst rada:

doi www.sciencedirect.com

Citiraj ovu publikaciju:

Kandagalla, Shivananda; Belenahalli Shekarappa, Sharath; Rimac, Hrvoje; Grishina, Maria A.; Potemkin, Vladimir A.; Hanumanthappa, Manjunatha
Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors // Journal of molecular graphics & modelling, 101 (2020), 107756, 11 doi:10.1016/j.jmgm.2020.107756 (međunarodna recenzija, članak, znanstveni)
Kandagalla, S., Belenahalli Shekarappa, S., Rimac, H., Grishina, M., Potemkin, V. & Hanumanthappa, M. (2020) Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors. Journal of molecular graphics & modelling, 101, 107756, 11 doi:10.1016/j.jmgm.2020.107756.
@article{article, author = {Kandagalla, Shivananda and Belenahalli Shekarappa, Sharath and Rimac, Hrvoje and Grishina, Maria A. and Potemkin, Vladimir A. and Hanumanthappa, Manjunatha}, year = {2020}, pages = {11}, DOI = {10.1016/j.jmgm.2020.107756}, chapter = {107756}, keywords = {EP300, HAT domain, CNB001, curcumin analogues, docking, molecular dynamics}, journal = {Journal of molecular graphics and modelling}, doi = {10.1016/j.jmgm.2020.107756}, volume = {101}, issn = {1093-3263}, title = {Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors}, keyword = {EP300, HAT domain, CNB001, curcumin analogues, docking, molecular dynamics}, chapternumber = {107756} }
@article{article, author = {Kandagalla, Shivananda and Belenahalli Shekarappa, Sharath and Rimac, Hrvoje and Grishina, Maria A. and Potemkin, Vladimir A. and Hanumanthappa, Manjunatha}, year = {2020}, pages = {11}, DOI = {10.1016/j.jmgm.2020.107756}, chapter = {107756}, keywords = {EP300, HAT domain, CNB001, curcumin analogues, docking, molecular dynamics}, journal = {Journal of molecular graphics and modelling}, doi = {10.1016/j.jmgm.2020.107756}, volume = {101}, issn = {1093-3263}, title = {Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors}, keyword = {EP300, HAT domain, CNB001, curcumin analogues, docking, molecular dynamics}, chapternumber = {107756} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE

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