Corrigendum to “Structure–function relationship between soluble epoxide hydrolases structure and their tunnel network” [Comput. Struct. Biotechnol. J. 20 (2022) 193–205]

Mitusińska, Karolina; Wojsa, Piotr; Bzówka, Maria; Raczyńska, Agata; Bagrowska, Weronika; Samol, Aleksandra; Kapica, Patryk; Góra, Artur

doi:10.1016/j.csbj.2022.04.039

Cited by 1 publication

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“…Urea analogs 15 were found to interact with the catalytic triad of sEH through urea | 3 of 31 oxygen that serves as a hydrogen bond acceptor from Tyr383, Tyr446 residues, whereas the NH group serves as hydrogen bond donor for Asp335 (Figure 6). [18,19] The bulky substituents such as -OCF 3 in the test compound 15 were accommodated in the hydrophobic cavity of sEH, which is lined by Leu417, Met419, Phe429, Phe387, and Val418 residues, which further provided binding affinity in the short branch of sEH active site. The molecular dynamic simulation analysis showed the importance of the flexibility of the benzyl ring that shows π-π stacking interactions with the phenyl ring of Tyr466, whereas the benzoxazolone ring shows similar interactions with the Trp336 which facilitates its accommodation near the bottleneck of the active site in the long branch.…”

Section: Maz Et Al Developed Urea and Amide Conjugates Of Benzox-mentioning

confidence: 99%

“…[36,37] F I G U R E 6 A typical catalytic triad of soluble epoxide hydrolase (sHE) constituted of Tyr446, Tyr383, and Asp335 residues, and interacting with an inhibitor ligand. [18,19] Bach et al reported the synthesis, and SAR analysis for appraising the ACs inhibition profile of benzoxazolone carboxamides.…”

Section: Acid Ceramidase (Ac) Inhibitorsmentioning

confidence: 99%

“…A typical catalytic triad of soluble epoxide hydrolase (sHE) constituted of Tyr446, Tyr383, and Asp335 residues, and interacting with an inhibitor ligand. [ 18,19 ] …”

Section: Anti‐inflammatory Derivatives Of Benzoxazolonementioning

confidence: 99%

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Synthesis and biological profile of benzoxazolone derivatives

Prasher

Mall

Sharma

2023

Archiv der Pharmazie

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The benzoxazolone nucleus is an ideal scaffold for drug design, owing to its discrete physicochemical profile, bioisosteric preference over pharmacokinetically weaker moieties, weakly acidic behavior, presence of both lipophilic and hydrophilic fragments on a single framework, and a wider choice of chemical modification on the benzene and oxazolone rings. These properties apparently influence the interactions of benzoxazolone‐based derivatives with their respective biological targets. Hence, the benzoxazolone ring is implicated in the synthesis and development of pharmaceuticals with a diverse biological profile ranging from anticancer, analgesics, insecticides, anti‐inflammatory, and neuroprotective agents. This has further led to the commercialization of several benzoxazolone‐based molecules and a few others under clinical trials. Nevertheless, the SAR exploration of benzoxazolone derivatives for the identification of potential “hits” followed by the screening of “leads” provides a plethora of opportunities for further exploration of the pharmacological profile of the benzoxazolone nucleus. In this review, we aim to present the biological profile of different derivatives based on the benzoxazolone framework.

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Section: Maz Et Al Developed Urea and Amide Conjugates Of Benzox-mentioning

confidence: 99%