Results 11 to 20 of about 392,769 (324)

Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins [PDF]

Bioinformation, 2021
It is of interest to document the molecular docking and dynamic simulations of benzimidazoles with beta-tubulins in the context of anthelmintic activity. We document the compound BI-02 (2-(3,4-dimethyl phenyl)-1H-1,3-benzimidazole (BI-02) with optimal bindig features compared to the standard molecule albendazole (7.0 Kcal/mol) with binding energy -8.50
Narapusetty Naidu, Kapu Ranjith, Bodepudi Sudheer Chowdary, Chennu Maruthi Malya Prasada Rao, Sridhar Siddiraju, K Poorna Chandra Rao, Jhansi Priya, Sabitha Yadam, Singarapalle Shobha   +8 more
openaire   +2 more sources

GPU Accelerated Molecular Docking Simulation with Genetic Algorithms [PDF]

EvoApplications, 2016
The final publication is available at Springer via https://doi.org/10.1007/978-3-319-31153-1_10 [Abstract] Receptor-Ligand Molecular Docking is a very computationally expensive process used to predict possible drug candidates for many diseases. A faster docking technique would help life scientists to discover better therapeutics with less effort and ...
Serkan Altuntas, Z. Bozkus, B. Fraguela
semanticscholar   +6 more sources

Molecular Docking Simulations for Macromolecularly Imprinted Polymers [PDF]

Industrial & Engineering Chemistry Research, 2011
Molecularly imprinted polymers are fully synthetic antibody mimics prepared via the crosslinking of organic monomers in the presence of an analyte. This general procedure is now well developed for small molecule templates; however, attempts to extend the same techniques to the macromolecular regime have achieved limited success to date.
David R. Kryscio, Nicholas A. Peppas, Pengyu Ren, Yue Shi   +3 more
openaire   +3 more sources

Investigate the Binding of Catechins to Trypsin Using Docking and Molecular Dynamics Simulation

PLOS ONE, 2015
To explore the inhibitory mechanism of catechins for digestive enzymes, we investigated the binding mode of catechins to a typical digestive enzyme-trypsin and analyzed the structure-activity relationship of catechins, using an integration of molecular docking, molecular dynamics simulation and binding free energy calculation.
Fengchao Cui, Kecheng Yang, Yunqi Li
openalex   +6 more sources

In silico molecular docking and molecular dynamics examination of Andrographis paniculata compounds of Andrographolide, Neoandrographolide, and 5-hydroxy-7,8,2’,3’-tetramethoxyflavone inhibition activity to SARS-CoV-2 main protease [PDF]

BIO Web of Conferences, 2021
In this work, Andrographis paniculata compounds of Andrographolide, Neoandrographolide, and 5-hydroxy-7,8,2’,3’-tetramethoxyflavone inhibition activity to SARS CoV-2 main protease were examined through in silico molecular docking and molecular dynamics ...
Rizqillah Raihan Kenji, Fatriansyah Jaka Fajar, Fadilah, Sulhadi, Wahyuni Siti, Sudirman Muhammad Arif, Nafisah Helya Chafshoh, Lestari Sukma Dewi   +7 more
doaj   +1 more source

Anti-HIV-drug and phyto-flavonoid combination against SARS-CoV-2: a molecular docking-simulation base assessment

Journal of Biomolecular Structure and Dynamics, 2021
At the health emergence, no such potent prophylactic therapy is available to control the deadly emerged Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2).
S. S. Swain, S. Singh, Alaka Sahoo, T. Hussain, S. Pati   +4 more
semanticscholar   +1 more source

Thermal and Spectroscopic Studies of Some Prepared Metal Complexes and Investigation of their Potential Anticancer and Antiviral Drug Activity against SARS-CoV-2 by Molecular Docking Simulation

, 2021
A scary viral pneumonia (COVID-19) has recently engulfed the globe. The new strain of the virus, named SARS-CoV-2, belongs to the coronavirus family, so research aims to screen multimodal structure-based structure-design of ligands and drugs and then ...
A. El‐Bindary, M. El‐Desouky, M. El‐Afify   +2 more
semanticscholar   +1 more source

Molecular Docking Study of Caffeic Acid as Acetylcholinesterase Inhibitor

Journal of Food and Pharmaceutical Sciences, 2023
Acetylcholinesterase (AChE) receptor is a receptor that has been widely used as a potential drug target for Alzheimer's disease. Caffeic acid is a phenolic compound that had been experimentally proven to be an inhibitor of AChE.
Stephanus Satria Wira Waskitha, Enade Perdana Istyastono, Florentinus Dika Octa Riswanto   +2 more
doaj   +1 more source

Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment

Journal of Biomolecular Structure and Dynamics, 2020
Nigella sativa or black seed is used as a medicinal plant around the globe. Oil and seeds have a long tradition of folklore use in various medicinal and food systems.
Sajjad Ahmad, Hyder Wajid Abbasi, Sara Shahid, S. Gul, S. Abbasi   +4 more
semanticscholar   +1 more source

Identification of 1, 2, 4-Triazine and Its Derivatives Against Lanosterol 14-Demethylase (CYP51) Property of Candida albicans: Influence on the Development of New Antifungal Therapeutic Strategies

Frontiers in Medical Technology, 2022
This research aims to find out whether the 1, 2, 4-triazine and its derivatives have antifungal effects and can protect humans from infection with Candida albicans.
Abhishek Kumar Verma, Aarfah Majid, Md. Shahadat Hossain, SK. Faisal Ahmed, Mohammad Ashid, Ali Asger Bhojiya, Sudhir K. Upadhyay, Naveen Kumar Vishvakarma, Mudassir Alam   +8 more
doaj   +1 more source