Rationalizing the crosslinking reaction of an α,β unsaturated carbonyl of clovamide from Adansonia digitata L. and the cysteine residue of HIV-1 integrase enzyme DOI Creative Commons
Babra Moyo, Mwadham M. Kabanda, Louis L. du Preez

et al.

Discover Chemistry., Journal Year: 2024, Volume and Issue: 1(1)

Published: Dec. 9, 2024

Abstract In this study, clovamide was identified for the first time in Adansonia digitata L. fruit pulp using UHPLC-q-TOF-MS. The inhibition potential of naturally occurring clovamide, specifically SE and SZ configurations their yet to be enantiomers ( RE RZ ) on HIV-1 integrase (HIV-1 INT) were investigated molecular docking studies. results revealed that all four stereoisomers bind key residues crucial catalytic activity INT (ASP64, ASP116 GLU152) as well other significant including, LYS152 LYS159. This indicates has inhibit enzyme possibly slow down replication. Interestingly, showed CYS65 close proximity ASP64, allowing nearly isomers interact with residue. suggested a crosslinking reaction via Michael addition between CYS65. consistent ligands studied protein throughout entire dynamics simulation period also permanent covalent bonds formation reaction. Density functional theory modelling confirmed α,β-unsaturated carbonyl group cysteine interact, forming clovamide-integrase adduct, potentially leading irreversible INT. study not only highlighted an inhibitor but demonstrated possesses various groups can exploited different biological Findings suggest its could valuable candidates development new antiretroviral therapies, offering novel approach overcoming drug resistance through multiple mechanisms.

Language: Английский

Improving the Extraction of Polyphenols from Cocoa Bean Shells by Ultrasound and Microwaves: A Comparative Study DOI Creative Commons
Vincenzo Disca, Fabiano Travaglia,

Chiara Carini

et al.

Antioxidants, Journal Year: 2024, Volume and Issue: 13(9), P. 1097 - 1097

Published: Sept. 10, 2024

The extraction of bioactive compounds from food by-products is one the most important research areas for nutraceutical, pharmaceutical, and industries. This aimed to evaluate efficiency Ultrasound-Assisted Extraction (UAE) Microwave-Assisted (MAE), either alone or in combination, phenolic cocoa bean shells (CBSs). These techniques were compared with conventional methods, such as under simple magnetic stirring Soxhlet apparatus. After preliminary characterization gross composition CBSs, total polyphenol content radical scavenging extracts obtained both raw defatted investigated. Quantification main polyphenolic was then performed by RP-HPLC-DAD, identifying flavonoids acids, well clovamide. application MAE UAE resulted a similar superior polyphenols when traditional methods; concentration individual variously influenced methods employed. Combining at 90 °C yielded highest antiradical activity extract. Spectrophotometric analysis confirmed presence high-molecular-weight melanoidins, which present higher concentrations using UAE, especially starting material. In conclusion, these results emphasize obtaining polyphenol-rich CBS confirm this by-product valuable biomass recovery antioxidant compounds, view possible industrial scale-up.

Language: Английский

Citations

3
Rationalizing the crosslinking reaction of an α,β unsaturated carbonyl of clovamide from Adansonia digitata L. and the cysteine residue of HIV-1 integrase enzyme DOI Creative Commons
Babra Moyo, Mwadham M. Kabanda, Louis L. du Preez

et al.

Discover Chemistry., Journal Year: 2024, Volume and Issue: 1(1)

Published: Dec. 9, 2024

Abstract In this study, clovamide was identified for the first time in Adansonia digitata L. fruit pulp using UHPLC-q-TOF-MS. The inhibition potential of naturally occurring clovamide, specifically SE and SZ configurations their yet to be enantiomers ( RE RZ ) on HIV-1 integrase (HIV-1 INT) were investigated molecular docking studies. results revealed that all four stereoisomers bind key residues crucial catalytic activity INT (ASP64, ASP116 GLU152) as well other significant including, LYS152 LYS159. This indicates has inhibit enzyme possibly slow down replication. Interestingly, showed CYS65 close proximity ASP64, allowing nearly isomers interact with residue. suggested a crosslinking reaction via Michael addition between CYS65. consistent ligands studied protein throughout entire dynamics simulation period also permanent covalent bonds formation reaction. Density functional theory modelling confirmed α,β-unsaturated carbonyl group cysteine interact, forming clovamide-integrase adduct, potentially leading irreversible INT. study not only highlighted an inhibitor but demonstrated possesses various groups can exploited different biological Findings suggest its could valuable candidates development new antiretroviral therapies, offering novel approach overcoming drug resistance through multiple mechanisms.

Language: Английский

Citations

0