Results 31 to 40 of about 77,593 (305)

Molecular docking and dynamic simulation of Olea europaea and Curcuma Longa compounds as potential drug agents for targeting Main-Protease of SARS-nCoV2

, 2021
One of the main reasons of rapidly growing cases of COVID-19 pandemic is the unavailability of approved therapeutic agents. Therefore, it is urgently required to find out the best drug by all means. Aim of the current study is to test the anti-viral drug
Saeeda, Zia, Talha, Rehman, Muhammad Osama, Zafar, Abdul Rasheed, Qureshi, Muhammad Hassan, Raza, Rashid, Saif   +5 more
core   +1 more source

Network Pharmacology, Molecular Docking and Molecular Dynamics to Explore the Potential Immunomodulatory Mechanisms of Deer Antler

, 2023
The use of deer antlers dates back thousands of years in Chinese history. Deer antlers have antitumor, anti-inflammatory, and immunomodulatory properties and can be used in treating neurological diseases.
Guohui Long, Lei Wu, Yu Jiao, Lingyu Liu, Wei Hu, Mei Yang   +5 more
core   +1 more source

Binding hotspots of BAZ2B bromodomain:histone interaction revealed by solution NMR driven docking [PDF]

, 2014
Bromodomains are epigenetic reader domains, which have come under increasing scrutiny both from academic and pharmaceutical research groups. Effective targeting of the BAZ2B bromodomain by small molecule inhibitors has been recently reported, but no ...
Ferguson, Fleur M., Alexandre M. J. J. Bonvin (18079), Alexandre M. J. J. Bonvin, João P. G. L. M. Rodrigues (1312506), Wienk, Hans, Fleur M. Ferguson (1304613), Rolf Boelens (18078), Alessio Ciulli, Boelens, Rolf, NMR Spectroscopy, Chris Abell, Fleur M. Ferguson, Garcia Lopes Maia Rodrigues, João, Rodrigues, João P. G. L. M., David M. Dias, Bonvin, Alexandre M. J. J., Sub NMR Spectroscopy, Dias, David M., João P. G. L. M. Rodrigues, David M. Dias (1340694), Rolf Boelens, Abell, Chris, Hans Wienk (684663), Ciulli, Alessio, Hans Wienk, Chris Abell (197099), Alessio Ciulli (762789)   +26 more
core   +1 more source

Evaluation of experimental, computational, molecular docking and dynamic simulation of flucytosine

Journal of Biomolecular Structure and Dynamics, 2022
Flucytosine (5-fluorocytosine), a fluorine derivative of pyrimidine, has been studied both experimentally and quantum chemically. To obtain the optimized structure, vibrational frequencies and other various parameters, the B3LYP method with a 6-311++G(d,p) basis set was used.
Neha Agarwal, Aysha Fatima, Prabuddha Bhattacharya, S. Muthu, Himanshu Arora, Nazia Siddiqui, Saleem Javed   +6 more
openaire   +2 more sources

Computational insights into the inhibitory mechanism of human AKT1 by an orally active inhibitor, MK-2206.

PLoS ONE, 2014
The AKT signaling pathway has been identified as an important target for cancer therapy. Among small-molecule inhibitors of AKT that have shown tremendous potential in inhibiting cancer, MK-2206 is a highly potent, selective and orally active allosteric ...
Mohd Rehan, Mohd A Beg, Shadma Parveen, Ghazi A Damanhouri, Galila F Zaher   +4 more
doaj   +1 more source

Docking and Molecular Dynamic Investigations of Phenylspirodrimanes as Cannabinoid Receptor-2 Agonists

Molecules, 2022
Cannabinoid receptor ligands are renowned as being therapeutically crucial for treating diverse health disorders. Phenylspirodrimanes are meroterpenoids with unique and varied structural scaffolds, which are mainly reported from the Stachybotrys genus ...
Abdelsattar M. Omar, Anfal S. Aljahdali, Martin K. Safo, Gamal A. Mohamed, Sabrin R. M. Ibrahim   +4 more
doaj   +1 more source

in Silico Docking and Molecular Dynamic Simulation of 3-Dehydroquinate Dehydratase from Mycobacterium Tuberculosis Through Virtual Screening and Pharmacokinetics Studies

, 2020
The 3-hydroquinate synthase (DHQase) is an enzyme that catalyzes the third step of the shikimate pathway in Mycobacterium tuberculosis (MTB), by converting 3-dehydroquinate into 3-dehydroshikimate.
Muhammad M, Ibrahim, Mustafa, Alhaji Isa
core   +1 more source

Investigating the potential therapeutic compounds of Equisetum ramosissimum Desf. against uropathogenic Escherichia coli through molecular docking, MD simulation, ADMET and toxicity predictions

In Silico Research in Biomedicine
Introduction: Urinary tract infections (UTIs) are one of the most serious public health problems and preventive through plant-based products with the lead from traditional herbal practices. Methods: The present study aimed to screen the drug potential of
Jeyalatchagan Sureshkumar, Singamoorthy Amalraj, Govidaraju Varatharaju, Srinivasan Prabhu, Muniappan Ayyanar   +4 more
doaj   +1 more source

Graphics processing unit accelerated coarse-grained protein-protein docking [PDF]

, 2011
Includes abstract.Includes bibliographical references (leaves [187]-202).In this work, we describe a Graphics processing unit (GPU) implementation of the Kim-Hummer coarse-grained model for protein docking simulations, using a Replica Exchange Monte ...
Tunbridge, Dr Ian, Tunbridge, Ian William   +1 more
core  

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source