Molecular Dynamics Simulation of Ligands from Anredera cordifolia (Binahong) to the Main Protease (Mpro) of SARS‐CoV‐2

JF Fatriansyah, AG Boanerges… - Journal of Tropical …, 2022 - Wiley Online Library
COVID‐19 in Indonesia is considered to be entering the endemic phase, and the population
is expected to live side by side with the SARS‐CoV 2 viruses and their variants. In this study …

Pleiotropic Potential of Evernia prunastri Extracts and Their Main Compounds Evernic Acid and Atranorin: In Vitro and In Silico Studies

E Studzińska-Sroka, M Bulicz, M Henkel, N Rosiak… - Molecules, 2023 - mdpi.com
Evernia prunastri is a lichen widely distributed in the Northern Hemisphere. Its biological
properties still need to be discovered. Therefore, our paper focuses on studies of E. prunastri …

Development of an acrylamide biosensor using guanine and adenine as biomarkers at boron-doped diamond electrodes: Integrated molecular docking and …

LE Anggraini, I Rahmawati… - Bulletin of the …, 2023 - academic.oup.com
An acrylamide biosensor was developed by utilizing purine bases, ie guanine and adenine,
through computational and electrochemical approaches. The molecular docking simulation …

GK BertDTA: a graph representation learning and semantic embedding-based framework for drug-target affinity prediction

X Qiu, H Wang, X Tan, Z Fang - Computers in Biology and Medicine, 2024 - Elsevier
Developing new drugs is costly, time-consuming, and risky. Drug-target affinity (DTA),
indicating the binding capability between drugs and target proteins, is a crucial indicator for …

Copper (II) complexes with N, S donor pyrazole-based ligands as anticancer agents

M Ghorbanpour, B Soltani, A Mota… - Biometals, 2022 - Springer
A group of bidentate nitrogen and sulfur donor pyrazole derivative ligands abbreviated as
Na [RNCS (Pz)], Na [RNCS (PzMe2)], Na [RNCS (PzMe3)], Na [RNCS (PzPhMe)], Na …

Molecular docking and ADMET study of spice‐derived potential phytochemicals against human DNA topoisomerase III alpha

P Sarkar, MA Alheety… - Macromolecular Symposia, 2023 - Wiley Online Library
Small phytochemicals play an important role in therapeutics hence potential molecules in
different spices are screened using Lipinski's and Veber's rule. Pharmacodynamics studies …

[HTML][HTML] In-silico and in-vitro study reveals Ziprasidone as a potential aromatase inhibitor against breast carcinoma

A Sahu, S Ahmad, K Imtiyaz… - Scientific Reports, 2023 - nature.com
Aromatase enzyme plays a fundamental role in the development of estrogen receptors, and
due to this functionality, the enzyme has gained significant attention as a therapeutic for …

Biochemical contents and antiquorum sensing, antiproliferative activities of Opuntia ficus-indica (L.) Mill. peel extract

E Önem, G Kendir, S Akkoç, Y Erzurumlu… - South African Journal of …, 2022 - Elsevier
Abstract Opuntia ficus-indica (L.) Mill., which is generally consumed as a fruit, has many
pharmacological properties. In this study, we investigated antibacterial and antiproliferative …

[HTML][HTML] Z-Guggulsterone Is a Potential Lead Molecule of Dawa-ul-Kurkum against Hepatocellular Carcinoma

M Gupta, SM Ghufran, T Kausar, R Ali, S Biswas… - Molecules, 2022 - mdpi.com
An ancient saffron-based polyherbal formulation, Dawa-ul-Kurkum (DuK), has been used to
treat liver ailments and other diseases and was recently evaluated for its anticancer potential …

A robust computational quest: Discovering potential hits to improve the treatment of pyrazinamide‐resistant Mycobacterium tuberculosis

M Shahab, GC de Farias Morais… - Journal of Cellular …, 2024 - Wiley Online Library
The rise of pyrazinamide (PZA)‐resistant strains of Mycobacterium tuberculosis (MTB) poses
a major challenge to conventional tuberculosis (TB) treatments. PZA, a cornerstone of TB …