Computational simulations highlight the IL2Rα binding potential of polyphenol stilbenes from fenugreek

AM Kulkarni, S Parate, G Lee, Y Kim, TS Jung, KW Lee… - Molecules, 2022 - mdpi.com
Widely used in global households, fenugreek is well known for its culinary and medicinal
uses. The various reported medicinal properties of fenugreek are by virtue of the different …

Impact of drug repurposing on SARS-CoV-2 main protease

U Ndagi, M Abdullahi, AN Hamza, MG Magaji… - Russian Journal of …, 2022 - Springer
The recent emergence of the severe acute respiratory disease caused by a novel
coronavirus remains a concern posing many challenges to public health and the global …

Mangosteen rind ethanol extract's mechanism of action against SGLT-2 receptors: In silico and in vivo

EY Sukandar, IK Adnyana - Journal of Applied Pharmaceutical …, 2024 - japsonline.com
It is believed that the ethanol extract of mangosteen rind (EEMR) with the marker
compounds alpha-mangostin, gamma-mangostin, and xanthone can be used for diabetes …

Overlapping synthetic peptides as a tool to map protein-protein interactions ̶ FSH as a model system of nonadditive interactions

TA Santa-Coloma - Biochimica et Biophysica Acta (BBA)-General Subjects, 2022 - Elsevier
In earlier work, we used partially overlapped synthetic peptides as a tool to find regions of
interaction between the human FSH hormone and its receptor, aiming to find possible …

High performance of gradient boosting in binding affinity prediction

D Gavrilev, N Amangeldiuly, S Ivanov… - arXiv preprint arXiv …, 2022 - arxiv.org
Prediction of protein-ligand (PL) binding affinity remains the key to drug discovery. Popular
approaches in recent years involve graph neural networks (GNNs), which are used to learn …

Non-Gaussian distributions of absolute free energies in ensemble molecular dynamics simulations

P Coveney, S Wan - 2023 - chemrxiv.org
Significantly more 'outliers' can be produced from a non-Gaussian distribution than one
would anticipate were the statistics to conform to a normal distribution. Using ensemble …

Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors

S Wan, A Bhati, D Wright, I Wall, A Graves, D Green… - 2022 - chemrxiv.org
Optimization of binding affinities for ligands to their target protein is a primary objective in
rational drug discovery. Herein we report on a collaborative study that evaluates various …

In silico evaluation of caffeic acid from coconut (Cocos nucifera L.) husks as a potential inhibitor of the human factor Xa

RMG Aguinaldo, SMJ Castillo, JK Emlan… - Journal of …, 2022 - phytojournal.com
Selectively inhibiting the FXa has a broad therapeutic window as an anticoagulant target
because of its starting position of the common pathway of the coagulation cascade which …

Investigation of tyrosinase inhibitory activity of thymol and quinones of Nigella sativa using molecular docking

AF Hidayat, TM Fakih, ML Dewi - AIP Conference Proceedings, 2023 - pubs.aip.org
Hyperpigmentation is a skin-related problem caused by overproduction of melanin due to
tyrosinase overexpression. Several compounds from Nigella sativa (N. sativa) have showed …

In-silico approaches potential compounds in ginger (Zingiber officinale) as inhibitors of membrane, envelope, nucleocapsid, Plpro, and Helicase proteins of the SARS …

B Badrunanto, F Awaluddin, ST Wahyudi… - AIP Conference …, 2023 - pubs.aip.org
The COVID-19 outbreak is caused by the Severe Acute Respiratory Syndrome Coronavirus
2 (SARS-CoV-2). Various in-silico studies have been conducted to find alternative drugs …