29 documents found, page 1 of 3
AI, docking, and molecular dynamics to track the binding of structural peptides...
Ferreira, Tiago; Pereira, Francisco; Gonçalves, Filipa; Costa, André da; Cavaco-Paulo, Artur; Castro, Tarsila GabrielThe present work shows a computational approach to assess the interactions of different nature-inspired peptides with hair keratin models. An updated keratin model was validated, and comparisons with previous models were traced, thereby highlighting the time-evolution of both the model and the in silico methods. Importantly, the computational methodology presented here allows for the study of peptide-protein in...
Biosynthesis of new amphiphilic esters with emulsifying properties for long-ter...
Roque, Catarina; Castro, Mariana; Castro, Tarsila Gabriel; Ribeiro, Artur; Silva, C.; Cavaco-Paulo, Artur; Noro, Jennifer MartinsIn this work, several amphiphilic compounds were successfully synthesized via lipase-catalysis: 2-(2-ethoxyethoxy)ethyloctanoate, 2-(2-ethoxyethoxy)ethyldecanoate, 2-(2-ethoxyethoxy)ethylpalmitate, (2-(2-ethoxyethoxy)ethyloleate) and (2-(2-ethoxyethoxy)ethyllinoleate). The reactions were carried out using octanoic acid, decanoic acid, palmitic acid, oleic acid, and linoleic acid, as the aliphatic compounds, and...
Editorial: Exploring molecular recognition: integrating experimental and comput...
Matamá, Maria Teresa Gonçalves Macedo; Rego, António MIguel Araújo; Wang, Junmei; Castro, Tarsila GabrielEditorial on the Research Topic Exploring molecular recognition: integrating experimental and computational approaches
Peptide-keratin interactions for enhanced hair properties
Carvalho, José; Rodrigues, Ana Rita O.; Ferreira, Tiago; Gomes, Vânia; Pereira, Francisco; Martins, Cátia D. F.; Martins, MadalenaSummary Fusion peptides inspired by natural elastomeric proteins are fused to a keratin peptide (KP) and tested on damaged hair. Here, we report thermal and mechanical tests conducted on treated damaged hair in conjunction with the peptides physicochemical properties, resulting in a statistical multiparametric analysis. Among the parameters, the Youngs modulus and the keratin helix denaturation temperature show...
Artificial intelligence, molecular dynamics, and beyond: computational insights...
Ferreira, Tiago; Cavaco-Paulo, Artur; Castro, Tarsila GabrielThe vast field of cosmetics is mainly explored through experimental methods, while computational tools find broader application in structuralbiology. The world of formulations remains relatively untouched or nondisclosed due to commercial interests. This work aims to better understand the applications of in silico methods in cosmetics research, at the molecular level, and how the recent work is advancing the st...
Golgi α-mannosidase: opposing structures of Drosophila melanogaster and novel h...
Drogalin, Artem; Monteiro, Luís S.; Alves, Maria José Chão; Castro, Tarsila GabrielThe search for Golgi a-mannosidase II (GMII) potent and specific inhibitors has been a focus of many studies for the past three decades since this enzyme is a key target for cancer treatment. a-Mannosidases, such as those from Drosophila melanogaster or Jack bean, have been used as functional models of the human Golgi a-mannosidase II (hGMII) because mammalian mannosidases are difficult to purify and characteri...
Physicochemical properties of new silicone alternatives unraveled by experiment...
Ferreira, Tiago; Rocha, Diana; Freitas, David Silva; Noro, Jennifer Martins; Castro, Mariana de; Roque, Catarina; Guimarães, Diana Isabel PereiraThe cosmetic industry has recognized an increasing demand for environmentally sustainable solutions due to the classification of certain commonly used components as bioaccumulative and hazardous. The European Union has implemented restrictions on the utilization of some components, including silicones, which limit their concentration. The present investigation intends to find new solutions for cosmetic formulat...
Unveiling the role of capping groups in naphthalene N-capped dehydrodipeptide h...
Vilaça, Helena; Carvalho, André; Castro, Tarsila Gabriel; Castanheira, Elisabete M. S.; Hilliou, L.; Hamley, Ian; Melle-Franco, ManuelSelf-assembled peptide-based hydrogels are archetypical nanostructured materials with a plethora of foreseeable applications in nanomedicine and as biomaterials. N-protected di- and tri-peptides are effective minimalist (molecular) hydrogelators. Independent variation of the capping group, peptide sequence and side chain modifications allows a wide chemical space to be explored and hydrogel properties to be tun...
Eutectic mixtures as green solvents for laccase-catalyzed reactions
Freitas, David Silva; Rocha, Diana; Noro, Jennifer Martins; Castro, Tarsila Gabriel; Cavaco-Paulo, Artur; Silva, CarlaLaccases are powerful biocatalysts in the biotechnological field; however, the substrates’ limited solubility in the reaction media may hinder the oxidation process. Herein, different natural deep eutectic solvents (NADES) were investigated as solvents for the laccase-assisted polymerization of catechol and phenolics from coffee. Citric acid, oxalic acid, DL-lactic acid, glucose, glycerol, ethylene glycol, and ...
Hydration is not detrimental for Glycerol:Lactic acid deep eutectic mixtures
Rocha, Diana; Freitas, David; Castro, Tarsila Gabriel; Noro, Jennifer Martins; Cavaco-Paulo, Artur; Silva, C.Natural deep eutectic solvents (NADES) have been proposed as eco-friendly alternatives to organic solvents. A trace amount of water is frequently unavoidable as a contaminant and may be also purposely added to the mixtures to reduce their problematically high viscosity and costly price. It is critical to understand the different effects of water on the characteristics of NADES, particularly for their use in pro...