Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors (CROSBI ID 283412)
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Podaci o odgovornosti
Kandagalla, Shivananda ; Belenahalli Shekarappa, Sharath ; Rimac, Hrvoje ; Grishina, Maria A. ; Potemkin, Vladimir A. ; Hanumanthappa, Manjunatha
engleski
Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors
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.
EP300 ; HAT domain ; CNB001 ; curcumin analogues ; docking ; molecular dynamics
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Podaci o izdanju
101
2020.
107756
11
objavljeno
1093-3263
1873-4243
10.1016/j.jmgm.2020.107756
Povezanost rada
Farmacija, Interdisciplinarne prirodne znanosti, Kemija