Exploring the role of microbial proteins in controlling environmental pollutants based on molecular simulation

J Wu, J Lv, L Zhao, R Zhao, T Gao, Q Xu, D Liu… - Science of the Total …, 2023 - Elsevier
Molecular simulation has been widely used to study microbial proteins' structural
composition and dynamic properties, such as volatility, flexibility, and stability at the …

New anti-viral drugs for the treatment of COVID-19 instead of favipiravir

A Aktaş, B Tüzün, R Aslan, K Sayin… - Journal of Biomolecular …, 2021 - Taylor & Francis
The SARS-CoV-2 virus is a major problem in the world right now. Currently, all the attention
of research centers and governments globally are focused on the investigation of …

Are clarithromycin, azithromycin and their analogues effective in the treatment of COVID19

M Gedikli, B Tuzun, A Aktas… - Bratislava Medical …, 2021 - avesis.cumhuriyet.edu.tr
BACKGROUND: SARS-CoV-2, which started in Wuhan and later affected the whole world, is
the most important disease of the world today. Many ways to inhibit SARS-CoV-2 virus are …

The biological activities, molecular docking studies, and anticancer effects of 1-arylsuphonylpyrazole derivatives

P Taslimi, Y Erden, S Mamedov… - Journal of …, 2021 - Taylor & Francis
This work is devoted to definition of the direction of reaction between 1-
benzenesulfonylimino pyridinium chloride and α-or β-halo-containing sulfamides …

Binding Interaction of Coumarin Derivative Daphnetin with Ovalbumin: Molecular Insights into the Complexation Process and Effects of Metal Ions and pH in the …

S Nudrat, B Maity, S Quraishi, I Karankumar… - Molecular …, 2024 - ACS Publications
This study investigates the interaction between daphnetin and ovalbumin (OVA) as well as
its potential to inhibit OVA fibrillation using both spectroscopic and computational analysis. A …

Investigation of new schiff base transition metal (II) complexes theoretical, antidiabetic and molecular docking studies

A Sudha - Journal of Molecular Structure, 2022 - Elsevier
A new Schiff base ligand, 2-((Z)-(4-((furan-2-ylmethylene) amino)-1, 5-dimethyl-2-phenyl-1H-
pyrazol-3 (2H)-ylidene) amino) pyridine-3-ol have been synthesized by the condensation of …

Networkodynamic approach to perceive the key phytoconstituents of E. officinalis (Amla) as natural BACE1 inhibitors: an in-silico study

D Agarwal, J Malik, N Bhanwala… - Journal of …, 2024 - Taylor & Francis
Alzheimer's disease (AD) is a deteriorating neural disorder, and currently, available drugs
are ineffective in its treatment. Emblica officinalis (Amla) is widely recognised in the Indian …

Ehretia Species Phytoconstituents as Potential Lead Compounds against Klebsiella pneumoniae Carbapenemase: A Computational Approach

SO Oselusi, NRS Sibuyi, M Meyer… - BioMed Research …, 2023 - Wiley Online Library
The evolution of antibiotic‐resistant carbapenemase has negatively impacted the
management of critical healthcare‐associated infections. K. pneumoniae carbapenemase‐2 …

Emerging screening platform characterises aminoquinoline structure–activity relationships with phospholipid layers

B Crow, R Grafstrom, V Hongisto, M Kamat, N Kapur… - …, 2025 - Elsevier
Aminoquinolines (AQ) and substituted aminoquinolines (s-AQ) interact with
electrochemically monitored supported dioleoyl phosphatidylcholine (DOPC) monolayers …