Results 11 to 20 of about 452,634 (352)

Highly flexible protein-peptide docking using CABS-dock [PDF]

Ora Schueler-Furman and Nir London (eds.), Modeling Peptide-Protein Interactions: Methods and Protocols, Methods in Molecular Biology, vol. 1561, 2017, 2016
Protein-peptide molecular docking is a difficult modeling problem. It is even more challenging when significant conformational changes that may occur during the binding process need to be predicted.
Ciemny, Maciej Pawel, Kmiecik, Sebastian, Kolinski, Andrzej, Kozak, Konrad Jakub, Kurcinski, Mateusz   +4 more
core   +2 more sources

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

Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics

Journal of Advanced Pharmaceutical Technology & Research, 2021
The study aimed to investigate the interaction of host-guest between α-mangostin and β-cyclodextrin (βCD) and also to calculate the energy of the complex system between α-mangostin with βCD for drug delivery using methods of 15 molecular dynamics and ...
Dian Triwahyuningtyas, Sandra Megantara, Tai Tze Hong, Muhammad Yusuf, Muchtaridi Muchtaridi   +4 more
doaj   +1 more source

Engineering of Ocriplasmin Variants by Bioinformatics Methods for the Reduction of Proteolytic and Autolytic Activities [PDF]

Iranian Journal of Medical Sciences, 2021
Background: Ocriplasmin has been developed for the induction of posterior vitreous detachment in patients with vitreomacular adhesion. At physiological pH, ocriplasmin is susceptible to autolytic and proteolytic degradation, limiting its activity ...
Roghayyeh Baghban, Safar Farajnia, Younes Ghasemi, Mojtaba Mortazavi, Samaneh Ghasemali, Mostafa Zakariazadeh, Nosratollah Zarghami, Nasser Samadi   +7 more
doaj   +1 more source

Exploration of phenolic acid derivatives as inhibitors of SARS-CoV-2 main protease and receptor binding domain: potential candidates for anti-SARS-CoV-2 therapy

Frontiers in Chemistry, 2023
Severe acute respiratory Syndrome-Coronavirus-2 (SARS-CoV-2) is the etiological virus of Coronavirus Disease 2019 (COVID-19) which has been a public health concern due to its high morbidity and high mortality.
Nusrat Shafiq, Aiman Mehroze, Warda Sarwar, Uzma Arshad, Shagufta Parveen, Maryam Rashid, Ariba Farooq, Naila Rafiq, Gezahign Fentahun Wondmie, Yousef A. Bin Jardan, Simone Brogi, Mohammed Bourhia   +11 more
doaj   +1 more source

The Inhibitors of CDK4/6 from a Library of Marine Compound Database: A Pharmacophore, ADMET, Molecular Docking and Molecular Dynamics Study

Marine Drugs, 2022
Background: CDK4/6 (Cyclin-dependent kinases 4/6) are the key promoters of cell cycle transition from G1 phase to S phase. Thus, selective inhibition of CDK4/6 is a promising cancer treatment.
Lianxiang Luo, Qu Wang, Yinglin Liao
doaj   +1 more source

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

Penambatan Molekul dan Simulasi Dinamika Molekular Kandungan Minyak Kayu Manis dan Minyak Serai Dapur Sebagai Antibakteri Methicillin Resistant Staphylococcus aureus

Alchemy, 2022
Meluasnya penyebaran Methicillin Resistant Staphylococcus aureus (MRSA) yang kebal terhadap antibiotik β-laktam membuat penelitian untuk menemukan senyawa aktif yang memiliki potensi sebagai antibakteri MRSA menjadi penting.
Caesart Leonardo Kaharudin, Afif Akmal Afkauni, Aditya Yuan Pramudyansyah, Niko Prasetyo   +3 more
doaj   +1 more source

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

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