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12. Integrating Computational and Experimental Methods to Identify Novel Sweet Peptides from Egg and Soy Proteins.

Author

Su, Jinhao, Liu, Kaifeng, Cui, Huizi, Shen, Tianze, Fu, Xueqi, and Han, Weiwei

Subjects
GRAPH neural networks, ARTIFICIAL neural networks, PEPTIDES, ELECTRONIC tongues, SWEETNESS (Taste), MOLECULAR dynamics, BITTERNESS (Taste)
Abstract

Sweetness in food delivers a delightful sensory experience, underscoring the crucial role of sweeteners in the food industry. However, the widespread use of sweeteners has sparked health concerns. This underscores the importance of developing and screening natural, health-conscious sweeteners. Our study represents a groundbreaking venture into the discovery of such sweeteners derived from egg and soy proteins. Employing virtual hydrolysis as a novel technique, our research entailed a comprehensive screening process that evaluated biological activity, solubility, and toxicity of the derived compounds. We harnessed cutting-edge machine learning methodologies, specifically the latest graph neural network models, for predicting the sweetness of molecules. Subsequent refinements were made through molecular docking screenings and molecular dynamics simulations. This meticulous research approach culminated in the identification of three promising sweet peptides: DCY(Asp-Cys-Tyr), GGR(Gly-Gly-Arg), and IGR(Ile-Gly-Arg). Their binding affinity with T1R2/T1R3 was lower than −15 kcal/mol. Using an electronic tongue, we verified the taste profiles of these peptides, with IGR emerging as the most favorable in terms of taste with a sweetness value of 19.29 and bitterness value of 1.71. This study not only reveals the potential of these natural peptides as healthier alternatives to traditional sweeteners in food applications but also demonstrates the successful synergy of computational predictions and experimental validations in the realm of flavor science. [ABSTRACT FROM AUTHOR]

Published
2024
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47. Chemical Screening and Biological Activities of Extracts from Cistus munbyi Pomel

Author

Fu Xueqi, Vignali Emanuele, Bendahou Mourad, Vyas Amber, Saad Khan Muhammad, Liu Sitong, Gidwani Bina, Positano Vincenzo, Capellini Katia, Li Caili, Jiang Dongjun, Cantinotti Massimiliano, Bernardo Miquel, Celi Simona, Kulshrestha Sudhi, Khadir Abdelmounaїm, Arias Bárbara, Berti Sergio, Marco Fanni Benigno, Liu Xintong, Wang Meizhen, Jain Vishal, Agrawal Manju, Wang Lichun, Wei Wei, Fatjó-Vilas Mar, Murzi Michele, Tiwari Sakshi, Qiu Xiaoxiao, Benaissa Asma, Kulshreshtha Dinkar, García-Rizo Clemente, Pan Xian, Catalán Rosa, Benziane Yacine, Ait Ali Lamia, Santoro Giuseppe, Fatima Nasir Mushyeda, Guney Tekin, Li Jiang, Layek Buddhadev, Li Xiaomeng, Dilek Imdat, Joshi Veenu, K. Singh Ajai, Yousafi Qudsia, Nanda Sonil, González-Vallespí Laura, Penadés Rafael, Benbelaïd Fethi, Caykoylu Ali, Karimi Fatemeh, Alperen Korkmaz Sukru, and Gasparotti Emanuele

Subjects
Complementary and alternative medicine, Traditional medicine, Chemistry, Drug Discovery, Cistus munbyi, Chemical screening
Abstract

Background: Cistus munbyi Pomel is a well-known medicinal plant in Western Algeria for its several applications in medicine and food. This endemic species from North Africa is poorly studied among the genus of Cistus, which gives the opportunity to carry out original pharmacological studies to value this medicinal plant. Objective: To investigate the antioxidant and the antimicrobial activities of Cistus munbyi, an endemic medicinal plant from Algeria. Methods: The antioxidant properties of C. munbyi crudes extracts were evaluated using the DPPH radical-scavenging activity tests. While their antimicrobial activity was studied by the agar diffusion method and MICs determination against eighteen bacterial and fungal strains, some of which were clinical. Results: The obtained results showed that aqueous and ethanol extracts possess a strong scavenging activity against DPPH radicals with EC50 values estimated at 1.12 and 8.31 μg/mL, respectively. On the other hand, extracts from C. munbyi revealed homogeneous and good antimicrobial activity, in which the inhibition zone diameters observed were ranging from 08 to 19 mm, and the MICs values were included from 0.312 to 5.000 mg/mL. The aqueous extract was less active except against Proteus mirabilis and Staphylococcus aureus. Conclusion: The findings of this study indicate that C. munbyipossesses a strong antioxidant activity and an interesting antimicrobial potential, which allows justifying its uses by the local population in several applications. Therefore, C. munbyi could be a good source of natural antioxidants and antimicrobial agents.

Published
2021

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