Quantum mechanical assessment of protein–ligand hydrogen bond strength patterns: insights from semiempirical tight-binding and local vibrational mode theory

A Madushanka, RT Moura Jr, N Verma… - International Journal of …, 2023 - mdpi.com
Hydrogen bonds (HB) s are the most abundant motifs in biological systems. They play a key
role in determining protein–ligand binding affinity and selectivity. We designed two …

Decoding chemical bonds: assessment of the basis set effect on overlap electron density descriptors and topological properties in comparison to QTAIM

CV Santos Jr, SA Monteiro, ASC Soares… - The Journal of …, 2023 - ACS Publications
Quantum chemical bonding descriptors based on the total and overlap density can provide
valuable information about chemical interactions in different systems. However, these …

[HTML][HTML] Protective Mechanisms of Carica papaya Leaf Extract and Its Bioactive Compounds Against Dengue: Insights and Prospects

TZ Shoyshob, IA Heya, N Afrin, MA Enni, IJ Asha… - Immuno, 2024 - mdpi.com
Dengue fever is currently a major global issue, especially in tropical and subtropical
countries. The absence of specific antiviral medications supports alternative dengue …

Amazon Plant‐Derived Compounds Suppressing Dengue NS5 Protein: Insights from Computational Drug Development and Network Pharmacology Approach

N Ahmed, MA Bari, P Biswas, S Ahmed… - …, 2024 - Wiley Online Library
Dengue, a life‐threatening Flavivirus infection, is rampant across 128 tropical and
subtropical regions, annually afflicting millions and causing 20,000 deaths due to …

Computational Advancement towards the Identification of Natural Inhibitors for Dengue Virus: A Brief Review

M Sajid, I Tur Razia, A Kanwal, M Ahsan… - … Chemistry & High …, 2024 - benthamdirect.com
Viral infectious illnesses represent a severe hazard to human health due to their widespread
incidence worldwide. Among these ailments, the dengue virus (DENV) infection stands out …

Exploring the antiviral inhibitory activity of Niloticin against the NS2B/NS3 protease of Dengue virus (DENV2)

A Stalin, J Han, AD Reegan, S Ignacimuthu… - International Journal of …, 2024 - Elsevier
Dengue virus (DENV2) is the cause of dengue disease and a worldwide health problem.
DENV2 replicates in the host cell using polyproteins such as NS3 protease in conjugation …

Extraction of uranyl from spent nuclear fuel wastewater via complexation—a local vibrational mode study

BMTC Peluzo, RT Moura Jr, E Kraka - Journal of Molecular Modeling, 2024 - Springer
Context The efficient extraction of uranyl from spent nuclear fuel wastewater for subsequent
reprocessing and reuse is an essential effort toward minimization of long-lived radioactive …

Efek Arus Listrik Direct Curent (DC) sebagai Daya Kejut Terhadap Larva Aedes aegypti

S Syakhroni, D Sutiningsih… - Jurnal Kesehatan …, 2024 - ejournal.undip.ac.id
Latar belakang: Pengendalian DBD masih berfokus pada vektornya yang bertujuan untuk
menurunkan kelimpahan nyamuk Aedes aegypti. Pengendalian DBD secara fisik dapat …

Extraction of uranyl from spent nuclear fuel wastewater via complexation-a local vibrational mode study

R Moura Jr, E Kraka - 2024 - researchsquare.com
The efficient extraction of uranyl from spent nuclear fuel wastewater for subsequent
reprocessing and reuse in the nuclear cycle is an essential effort towards minimization of …

The Papaya-Based Poly-Herbal Extract Eases Thrombocytopenia and Pyrexia in Rats

S Bano, MM Uzairullah, Q Tayyab… - Journal of Hunan …, 2023 - jonuns.com
The beneficial role of papaya leaf juice against dengue infection is gaining popularity.
However, most of these studies involve the fresh juice, decoction, or solvent extraction …