[HTML][HTML] In Silico deciphering of the potential impact of variants of uncertain significance in hereditary colorectal cancer syndromes

C Fasano, M Lepore Signorile, K De Marco, G Forte… - Cells, 2024 - mdpi.com
Colorectal cancer (CRC) ranks third in terms of cancer incidence worldwide and is
responsible for 8% of all deaths globally. Approximately 10% of CRC cases are caused by …

[HTML][HTML] A Theoretical and Experimental Study for Enzymatic Biodiesel Production from Babassu Oil (Orbignya sp.) Using Eversa Lipase

JYNH Alexandre, FTT Cavalcante, LM Freitas… - Catalysts, 2022 - mdpi.com
A theoretical and experimental study was carried out on the biocatalytic production of
babassu biodiesel through enzymatic hydroesterification. The complete hydrolysis of …

Understanding Ramachandran plot for dipeptide: A density functional theory and i nformation‐theoretic approach study

X An, W Zhang, C Rong, S Liu - Journal of the Chinese …, 2023 - Wiley Online Library
The Ramachandran plot in biochemistry visualizes the propensity of amino acid residues to
assume different secondary structures. It can be obtained by different approaches such as …

Investigating sulfonamides-Human serum albumin interactions: A comprehensive approach using multi-spectroscopy, DFT calculations, and molecular docking

M Peng, Y Wang, C Wu, X Cai, Y Wu, E Du… - Biochemical and …, 2023 - Elsevier
The environmental and health risks associated with sulfonamide antibiotics (SAs) are
receiving increasing attention. Through multi-spectroscopy, density functional theory (DFT) …

Refinement of computational access to molecular physicochemical properties: From Ro5 to bRo5

M Rossi Sebastiano, D Garcia Jimenez… - Journal of Medicinal …, 2022 - ACS Publications
There is a need of computational tools to rank bRo5 drug candidates in the very early
phases of drug discovery when chemical matter is unavailable. In this study, we selected …

Potential inhibitors of monkeypox virus revealed by molecular modeling approach to viral DNA topoisomerase I

X Hu, S An, J Chu, B Liang, Y Liao, J Jiang, Y Lin, L Ye… - Molecules, 2023 - mdpi.com
The monkeypox outbreak has become a global public health emergency. The lack of valid
and safe medicine is a crucial obstacle hindering the extermination of orthopoxvirus …

Transient Structural Dynamics of Glycogen Phosphorylase from Nonequilibrium Hydrogen/Deuterium-Exchange Mass Spectrometry

M Kish, DP Ivory, JJ Phillips - Journal of the American Chemical …, 2023 - ACS Publications
It remains a major challenge to ascertain the specific structurally dynamic changes that
underpin protein functional switching. There is a growing need in molecular biology and …

Structural evolution of Delta lineage of SARS-CoV-2

MM Gomari, P Tarighi, E Choupani, S Abkhiz… - International journal of …, 2023 - Elsevier
One of the main obstacles in prevention and treatment of COVID-19 is the rapid evolution of
the SARS-CoV-2 Spike protein. Given that Spike is the main target of common treatments of …

Insights into the catalytic mechanism of ligninolytic peroxidase and laccase in lignin degradation

P Bhatt, M Tiwari, P Parmarick, K Bhatt… - Bioremediation …, 2022 - Taylor & Francis
The present study aimed to give insights into the binding interactions of the laccases and
peroxidase for the degradation of the lignin. The active site of the applied enzymes contains …

Clinical-Genomic Analysis of 1261 Patients with Ehlers–Danlos Syndrome Outlines an Articulo-Autonomic Gene Network (Entome)

GN Wilson, VS Tonk - Current Issues in Molecular Biology, 2024 - mdpi.com
Systematic evaluation of 80 history and 40 history findings diagnosed 1261 patients with
Ehlers–Danlos syndrome (EDS) by direct or online interaction, and 60 key findings were …