Results 201 to 210 of about 250,731 (245)

Corrigendum to “Thiazolidine Derivatives as Promising Prostate Cancer Agents: Design, Synthesis, In Vitro Evaluation, DFT, ADME, POM, Docking, and Toxicity Studies” [Journal of Molecular Structure, 1340 (2025) 142544]

Journal of Molecular Structure
Hamsa H. Al-Hujaj, Ahmed A. Majed, Qeaser R. Abdalzahra, Dawood S. Abid, Noor H. Faisal, Huda H. Nameh, Naser A. Naser, Magdi E.A. Zaki, Sami A. Al-Hussain, Sobhi M. Gomha, Anas Alfarsi, Ahmed A․ Elhenawy, Islam M. Abdellah   +12 more
openaire   +2 more sources

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

Journal of Chemical Information and Modeling, 2021
AutoDock Vina is arguably one of the fastest and most widely used open-source programs for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks support for modeling specific features such as macrocycles or explicit water
Jérôme Eberhardt, Diogo Santos-Martins, A. Tillack, Stefano Forli   +3 more
semanticscholar   +1 more source

Investigation of molecular mechanisms of interaction between myofibrillar proteins and 1-heptanol by multiple spectroscopy and molecular docking methods.

International Journal of Biological Macromolecules, 2021
In this study, we investigated the interaction between myofibrillar proteins (MPs) and selected alcohols (1-pentanol, 1-hexanol, and 1-heptanol). Only 1-heptanol exhibited the binding ability to MPs, and the binding ability significantly increased with ...
Haitang Wang, Xiufang Xia, Xiaoyu Yin, Haotian Liu, Qian Chen, B. Kong   +5 more
semanticscholar   +1 more source

Encoding Molecular Docking for Quantum Computers.

Journal of Chemical Theory and Computation, 2023
Molecular docking is important in drug discovery but is burdensome for classical computers. Here, we introduce Grid Point Matching (GPM) and Feature Atom Matching (FAM) to accelerate pose sampling in molecular docking by encoding the problem into ...
Jinyin Zha, Jiaqi Su, Tiange Li, Chongyu Cao, Yin Ma, Hai Wei, Zhiguo Huang, Ling Qian, Kai Wen, Jian Zhang   +9 more
semanticscholar   +1 more source

Bioremediation potential of laccase for catalysis of glyphosate, isoproturon, lignin, and parathion: Molecular docking, dynamics, and simulation.

Journal of Hazardous Materials, 2022
The present study aimed to investigate the catalytic degradation produced by laccase in the detoxification of glyphosate, isoproturon, lignin polymer, and parathion. We explored laccase-glyphosate, laccase-lignin polymer, laccase-isoproturon, and laccase-
P. Bhatt, Kalpana Bhatt, Wen-juan Chen, Yaohua Huang, Ying Xiao, Siyi Wu, Q. Lei, Jianfeng Zhong, Xixian Zhu, Shaohua Chen   +9 more
semanticscholar   +1 more source

An overview on the synthetic urease inhibitors with structure-activity relationship and molecular docking.

European journal of medicinal chemistry, 2022
Urease is a kind of enzyme which could be found in various bacteria, fungi, plants, and algae, which can quickly catalyze the hydrolysis of urea into ammonia and carbon dioxide.
Wei Yang, Qianqian Feng, Zhiyun Peng, Guangcheng Wang   +3 more
semanticscholar   +1 more source

Rapid Screening of Novel Dipeptidyl Peptidase-4 Inhibitory Peptides from Pea (Pisum sativum L.) Protein Using Peptidomics and Molecular Docking.

Journal of Agricultural and Food Chemistry, 2022
Pea protein hydrolysates (PPHs) possess good hypoglycemic effects; however, their dipeptidyl peptidase-4 (DPP-4) inhibitory activity is poorly understood, and none of the DPP-4 inhibitory peptides have been identified from PPHs.
Mingkai Zhang, Ling Zhu, Gangcheng Wu, Tongtong Liu, X. Qi, Hui Zhang   +5 more
semanticscholar   +1 more source

An Overview of Molecular Docking

International journal of pharmacy and industrial research
Molecular docking is a crucial computational method used to predict the preferred orientation of one molecule to another when bound together to form a stable complex.
Deepa. R, Govindamy. S, Sujith Kumar. S, Dhamodhara Prsad, Vigneshwaran L.V   +4 more
semanticscholar   +1 more source

Theoretical investigation of structure, anticancer activity and molecular docking of thiourea derivatives

Journal of Molecular Structure, 2021
Quantum chemical computations and in silico biological evaluation of three substituted thiourea derivatives namely (4-nitrophenyl)thiourea (NPT), (3,5-dimethylphenyl) thiourea (DMPT) and 1,3-di-o-tolylthiourea (DTTU) are described in this study ...
G. Kirishnamaline, J. D. Magdaline, T. Chithambarathanu, D. Aruldhas, A. Anuf   +4 more
semanticscholar   +1 more source

A mutant T1 lipase homology modeling, and its molecular docking and molecular dynamics simulation with fatty acids.

Journal of Biotechnology, 2021
A thermostable T1 lipase from Geobacillus zalihae exhibits broad substrate specificity and good potential application in fats and oils. However, structural insight into the enzyme against substrates is poorly understood at the molecular level.
Xiaoli Qin, Jinfeng Zhong, Yonghua Wang
semanticscholar   +1 more source