Results 1 to 10 of about 96,143 (246)

Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach

Frontiers in Cellular and Infection Microbiology, 2023
The increasing incidence of Monkeypox virus (Mpox) and Marburg virus (MARV) infections worldwide presents a significant challenge to global health, as limited treatment options are currently available.
Md. Abdullah Al Mashud, Ajoy Kumer, Nobendu Mukerjee, Nobendu Mukerjee, Akhel Chandro, Swastika Maitra, Unesco Chakma, Unesco Chakma, Abhijit Dey, Shopnil Akash, Athanasiosis Alexiou, Athanasiosis Alexiou, Azmat Ali Khan, Amer M. Alanazi, Arabinda Ghosh, Kow-Tong Chen, Kow-Tong Chen, Rohit Sharma   +17 more
doaj   +1 more source

Quantitative Structure-Activity relationship, Molecular Docking and ADMET Screening of Tetrahydroquinoline Derivatives as Anti-Small Cell Lung Cancer Agents

Eclética Química, 2023
Lung carcinoma (LC) is responsible for almost one-third of all cancer fatalities worldwide. Tetrahydroquinoline is an organic molecule that is the semi-hydrogenated derivative of quinoline and could be found in several naturally occurring compounds such ...
Ehimen Annastasia Erazua, Abel Kolawole Oyebamiji, Sunday Adewale Akintelu, Pelumi Daniel Adewole, Adedayo Adelakun, Babatunde Benjamin Adeleke   +5 more
doaj   +1 more source

In Silico Insights into the Efficacy of Darjeeling Himalaya’s Traditional Fermented Beverages To Combat Various High-Altitude Sicknesses

Acta Universitatis Cibiniensis. Series E: Food Technology, 2023
This in silico study has been designed to validate ethnomedicinal properties of some Himalayan fermented ethnic beverages against varied high-altitude sicknesses.
Majumder Soumya, Chakraborty Sourav, Ghosh Arindam, Bhattacharya Malay   +3 more
doaj   +1 more source

Cyclic pyrrole-imidazole polyamides targeted to the androgen response element [PDF]

, 2009
Hairpin pyrrole−imidazole (Py-Im) polyamides are a class of cell-permeable DNA-binding small molecules that can disrupt transcription factor−DNA binding and regulate endogenous gene expression.
Chenoweth, David M., Dervan, Peter B., Dose, Christian, Harki, Daniel A., Phillips, John W.   +4 more
core   +2 more sources

Computationally motivated synthesis and enzyme kinetic evaluation of N-(β-d-glucopyranosyl)-1,2,4-triazolecarboxamides as glycogen phosphorylase inhibitors [PDF]

, 2015
Following our recent study of N-(β-D-glucopyranosyl)-oxadiazole-carboxamides (Polyák et al., Biorg. Med. Chem. 2013, 21, 5738) revealed as moderate inhibitors of glycogen phosphorylase (GP), in silico docking calculations using Glide have been performed ...
Alex, Arunan, Benltifa, Bokor, Broggini, Brownlee, Carta, Cheng, Cho, Chrysina, Condi, Danaei, Docsa, Fischer, Francl, Friesner, Hayes, Hayes, Hehre, Huisgen, Huisgen, Huisgen, Jorgensen, Jorgensen, Kaminski, Kantsadi, Kantsadi, Kenny, Koldobskii, Kun, Lagorce, Lipinski, Lonsdale, Marten, Murray, Murray, Nagy, Nagy, Oikonomakos, Paolini, Polya, Polyák, Pospisil, Potts, Potts, Smith, Somsák, Somsák, Somsák, Somsák, Still, Tannor, Veber, Woon, Zhao, Zhong, Zhou, Ősz   +57 more
core   +1 more source

Evaluation of phenylethylamine type entactogens and their metabolites relevant to ecotoxicology – a QSAR study

Acta Pharmaceutica, 2019
The impact of the selected entactogens and their o-quinone metabolites on the environment was explored in QSAR studies by the use of predicted molecular descriptors, ADMET properties and environmental toxicity parameters, i.e., acute toxicity in ...
Takač Milena Jadrijević-Mladar, Magina Joao Daniel Casimiro, Takač Tin   +2 more
doaj   +1 more source

In Silico Insight to Identify Potential Inhibitors of BUB1B from Mushroom Bioactive Compounds to Prevent Breast Cancer Metastasis

Frontiers in Bioscience-Landmark, 2023
Background: Breast cancer is one of the most common types of cancer among women worldwide, and its metastasis is a significant cause of mortality. Therefore, identifying potential inhibitors of proteins involved in breast cancer metastasis is crucial for
Divya Mishra, Ashish Mishra, Sachchida nand Rai, Santosh kumar Singh, Emanuel Vamanu, Mohan P. Singh   +5 more
doaj   +1 more source

Bionanomedicine: A “Panacea” In Medicine? [PDF]

, 2017
Recent advances in nanotechnology, biotechnology, bioinformatics, and materials science have prompted novel developments in the field of nanomedicine. Enhancements in the theranostics, computational information, and management of diseases/disorders are ...
Anurogo, D. (Dito), Ikrar, T. (Taruna), Parikesit, A. A. (Arli)   +2 more
core   +1 more source

Some remarks about the positivity of random variables on a Gaussian probability space [PDF]

, 2004
Let $(W,H,\mu)$ be an abstract Wiener space and $L$ be a probability density of class LlogL. Using the measure transportation of Monge-Kantorovitch, we prove that the kernel of the projection of L on the second Wiener chaos defines an (Hilbert-Schmidt ...
Feyel, D., Ustunel, A. S.
core   +3 more sources

Synthesis, In Silico Studies, Antiprotozoal and Cytotoxic Activities of Quinoline‐Biphenyl Hybrids [PDF]

, 2020
This is the pre-peer reviewed version of the following article: Synthesis, In Silico Studies, Antiprotozoal and Cytotoxic Activities of Quinoline‐Biphenyl Hybrids, which has been published in final form at https://doi.org/10.1002/slct.201903835.
Carda, Miguel, Cardona G, Wilson I, Coa, Juan Carlos, Conesa Milián, Laura, Robledo, Sara M., Upegui Zapata, Yulieth Alexandra, Yepes, Andrés   +6 more
core   +1 more source