Search Results - "Santana, Kauê"
-
1
Predicting cell-penetrating peptides using machine learning algorithms and navigating in their chemical space
Published in Scientific reports (07-04-2021)“…Cell-penetrating peptides (CPPs) are naturally able to cross the lipid bilayer membrane that protects cells. These peptides share common structural and…”
Get full text
Journal Article -
2
Drying Effects on Chemical Composition and Antioxidant Activity of Lippia thymoides Essential Oil, a Natural Source of Thymol
Published in Molecules (Basel, Switzerland) (30-04-2021)“…Leaves of (Verbenaceae) were dried in an oven at 40, 50 and 60 °C and the kinetic of drying and the influence of the drying process on the chemical…”
Get full text
Journal Article -
3
Assessment of the PETase conformational changes induced by poly(ethylene terephthalate) binding
Published in Proteins, structure, function, and bioinformatics (01-10-2021)“…Recently, a bacterium strain of Ideonella sakaiensis was identified with the uncommon ability to degrade the poly(ethylene terephthalate) (PET). The PETase…”
Get full text
Journal Article -
4
Applications of Virtual Screening in Bioprospecting: Facts, Shifts, and Perspectives to Explore the Chemo-Structural Diversity of Natural Products
Published in Frontiers in chemistry (29-04-2021)“…Natural products are continually explored in the development of new bioactive compounds with industrial applications, attracting the attention of scientific…”
Get full text
Journal Article -
5
Structural changes and adaptative evolutionary constraints in FLOWERING LOCUS T and TERMINAL FLOWER1-like genes of flowering plants
Published in Frontiers in genetics (29-09-2022)“…Regulation of flowering is a crucial event in the evolutionary history of angiosperms. The production of flowers is regulated through the integration of…”
Get full text
Journal Article -
6
Targeting shikimate pathway: In silico analysis of phosphoenolpyruvate derivatives as inhibitors of EPSP synthase and DAHP synthase
Published in Journal of molecular graphics & modelling (01-12-2020)“…The shikimate pathway consists of seven enzymatic steps involved in the conversion of erythrose-4-phosphate and phosphoenolpyruvate to chorismate and also…”
Get full text
Journal Article -
7
Combining in silico and in vitro approaches for understanding the mechanism of action of the galactomannan extracted from Cassia grandis seeds against colorectal cancer
Published in International journal of biological macromolecules (01-01-2025)“…This study aimed to investigate the antitumor activity of galactomannan extracted from Cassia grandis seeds (GCg) against colorectal cancer cells using both…”
Get full text
Journal Article -
8
Bioactive Natural Compounds and Antioxidant Activity of Essential Oils from Spice Plants: New Findings and Potential Applications
Published in Biomolecules (Basel, Switzerland) (01-07-2020)“…Spice plants have a great influence on world history. For centuries, different civilizations have used them to condiment the foods of kings and nobles and…”
Get full text
Journal Article -
9
Analysis of Conformational, Structural, Magnetic, and Electronic Properties Related to Antioxidant Activity: Revisiting Flavan, Anthocyanidin, Flavanone, Flavonol, Isoflavone, Flavone, and Flavan-3-ol
Published in ACS omega (06-04-2021)“…Understanding the antioxidant activity of flavonoids is important to investigate their biological activities as well as to design novel molecules with low…”
Get full text
Journal Article -
10
Investigating molecular descriptors in cell-penetrating peptides prediction with deep learning: Employing N, O, and hydrophobicity according to the Eisenberg scale
Published in PloS one (13-06-2024)“…Cell-penetrating peptides comprise a group of molecules that can naturally cross the lipid bilayer membrane that protects cells, sharing physicochemical and…”
Get full text
Journal Article -
11
BrainPepPass: A Framework Based on Supervised Dimensionality Reduction for Predicting Blood-Brain Barrier-Penetrating Peptides
Published in Journal of chemical information and modeling (08-04-2024)“…Peptides that pass through the blood-brain barrier (BBB) not only are implicated in brain-related pathologies but also are promising therapeutic tools for…”
Get full text
Journal Article -
12
Exploring the Potentiality of Natural Products from Essential Oils as Inhibitors of Odorant-Binding Proteins: A Structure- and Ligand-Based Virtual Screening Approach To Find Novel Mosquito Repellents
Published in ACS omega (31-12-2019)“…Odorant-binding proteins (OBPs) are the main olfactory proteins of mosquitoes, and their structures have been widely explored to develop new repellents. In the…”
Get full text
Journal Article -
13
Analysis of Kojic Acid Derivatives as Competitive Inhibitors of Tyrosinase: A Molecular Modeling Approach
Published in Molecules (Basel, Switzerland) (12-05-2021)“…Tyrosinases belong to the functional copper-containing proteins family, and their structure contains two copper atoms, in the active site, which are…”
Get full text
Journal Article -
14
In silico analyses of toxicity of the major constituents of essential oils from two Ipomoea L. species
Published in Toxicon (Oxford) (01-05-2021)“…Convolvulaceae Juss. is a family of vines and shrubs composed of species of ecological and economic importance. Ipomoea asarifolia (Desr.) Roem. & Schult. and…”
Get full text
Journal Article -
15
Biological Membrane-Penetrating Peptides: Computational Prediction and Applications
Published in Frontiers in cellular and infection microbiology (25-03-2022)“…Peptides comprise a versatile class of biomolecules that present a unique chemical space with diverse physicochemical and structural properties. Some classes…”
Get full text
Journal Article -
16
Host-Guest Inclusion Complexes of Natural Products and Nanosystems: Applications in the Development of Repellents
Published in Molecules (Basel, Switzerland) (14-04-2022)“…Repellents are compounds that prevent direct contact between the hosts and the arthropods that are vectors of diseases. Several studies have described the…”
Get full text
Journal Article -
17
Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach
Published in Journal of molecular modeling (01-04-2023)“…Anthocyanidins, leucoanthocyanidins, and flavonols are natural compounds mainly known due to their reported biological activities, such as antiviral,…”
Get full text
Journal Article -
18
First report on the Annona exsucca DC. Essential oil and in silico identification of potential biological targets of its major compounds
Published in Natural product research (01-08-2022)“…In the present study, the essential oil (EO) of DC. or was extracted by hydrodistillation, and the identification and quantification of volatile compounds were…”
Get full text
Journal Article -
19
Measuring the structural impact of mutations on cytochrome P450 21A2, the major steroid 21-hydroxylase related to congenital adrenal hyperplasia
Published in Journal of biomolecular structure & dynamics (23-03-2020)“…Congenital adrenal hyperplasia is an inherited autosomal recessive disorder related to deficient cortisol synthesis. The deficiency of steroid 21-hydroxylase…”
Get full text
Journal Article -
20
In Vitro Antibacterial Activity and in Silico Analysis of the Bioactivity of Major Compounds Obtained from the Essential Oil of Virola surinamensis Warb (Myristicaceae)
Published in Journal of food quality (12-10-2022)“…Essential oils are well known for their antimicrobial activity and they are used as an effective food preservative. Virola is one of the five genera of…”
Get full text
Journal Article