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Showing results for molegro no
Search for Manlegro NO instead (2 results)
Molegro Virtual Docker for Docking.
Bitencourt-Ferreira G, de Azevedo WF Jr. Bitencourt-Ferreira G, et al. Methods Mol Biol. 2019;2053:149-167. doi: 10.1007/978-1-4939-9752-7_10. Methods Mol Biol. 2019. PMID: 31452104
Molegro Virtual Docker is a protein-ligand docking simulation program that allows us to carry out docking simulations in a fully integrated computational package. ...
Molegro Virtual Docker is a protein-ligand docking simulation program that allows us to carry out docking simulations in a fully inte …
Docking with GemDock.
Bitencourt-Ferreira G, de Azevedo WF Jr. Bitencourt-Ferreira G, et al. Methods Mol Biol. 2019;2053:169-188. doi: 10.1007/978-1-4939-9752-7_11. Methods Mol Biol. 2019. PMID: 31452105
GEMDOCK has been applied to a wide range of protein systems with docking accuracy similar to other docking programs such as Molegro Virtual Docker, AutoDock4, and AutoDock Vina. In this chapter, we explain how to carry out protein-ligand docking simulations with GEMDOCK. . …
GEMDOCK has been applied to a wide range of protein systems with docking accuracy similar to other docking programs such as Molegro V …
Alkaloids as Potential Anti-HIV Agents.
Rani N, Singh R, Kumar P, Sharma P, Kaur R, Arora R, Singh TG. Rani N, et al. Curr HIV Res. 2023;21(4):240-247. doi: 10.2174/1570162X21666230608114130. Curr HIV Res. 2023. PMID: 37291776
In this study, the authors used a molecular docking approach to evaluate the anti-HIV potential of 64 alkaloids. METHODS: The authors used the Molegro Virtual Docker software to dock the alkaloids into the active sites of three HIV enzymes: protease, integrase, and non-nuc …
In this study, the authors used a molecular docking approach to evaluate the anti-HIV potential of 64 alkaloids. METHODS: The authors used t …
In Silico Study Examining New Phenylpropanoids Targets with Antidepressant Activity.
da Silva Calixto P, de Almeida RN, Stiebbe Salvadori MGS, Dos Santos Maia M, Filho JMB, Scotti MT, Scotti L. da Silva Calixto P, et al. Curr Drug Targets. 2021;22(5):539-554. doi: 10.2174/1389450121666200902171838. Curr Drug Targets. 2021. PMID: 32881667 Review.
OBJECTIVE: To review important new targets for antidepressant activity and to select phenylpropanoids with antidepressant activity, using Molegro Virtual Docker and Ossis Data Warris, and to verify substances with more promising antidepressant activity. ...
OBJECTIVE: To review important new targets for antidepressant activity and to select phenylpropanoids with antidepressant activity, using …
Studies Regarding the Antimicrobial Behavior of Clotrimazole and Limonene.
Schroder V, Radu N, Cornea PC, Coman OA, Pirvu LC, Mohammed MSO, Stefaniu A, Pintilie L, Bostan M, Caramihai MD, Roman V. Schroder V, et al. Antibiotics (Basel). 2022 Dec 14;11(12):1816. doi: 10.3390/antibiotics11121816. Antibiotics (Basel). 2022. PMID: 36551473 Free PMC article.
Studies performed "in silico" with programs such as CLC Drug Discovery Workbench and MOLEGRO Virtual Docker, gave favorable scores for docking each compound on a specific binding site for each microorganism. ...
Studies performed "in silico" with programs such as CLC Drug Discovery Workbench and MOLEGRO Virtual Docker, gave favorable scores fo …
Electrostatic Energy in Protein-Ligand Complexes.
Bitencourt-Ferreira G, Veit-Acosta M, de Azevedo WF Jr. Bitencourt-Ferreira G, et al. Methods Mol Biol. 2019;2053:67-77. doi: 10.1007/978-1-4939-9752-7_5. Methods Mol Biol. 2019. PMID: 31452099
Considering scoring functions available in docking programs such as AutoDock4, AutoDock Vina, and Molegro Virtual Docker, we could say that they all rely on equations that sum each type of protein-ligand interactions to model the binding affinity. ...
Considering scoring functions available in docking programs such as AutoDock4, AutoDock Vina, and Molegro Virtual Docker, we could sa …
Taba: A Tool to Analyze the Binding Affinity.
da Silva AD, Bitencourt-Ferreira G, de Azevedo WF Jr. da Silva AD, et al. J Comput Chem. 2020 Jan 5;41(1):69-73. doi: 10.1002/jcc.26048. Epub 2019 Aug 13. J Comput Chem. 2020. PMID: 31410856
The new model shows superior predictive performance when compared with classical scoring functions implemented in the programs Molegro Virtual Docker, AutoDock4, and AutoDock Vina. We implemented this methodology in a new program named Taba. ...
The new model shows superior predictive performance when compared with classical scoring functions implemented in the programs Molegro …
Docking studies of antidepressants against single crystal structure of tryptophan 2, 3-dioxygenase using Molegro Virtual Docker software.
Dawood S, Zarina S, Bano S. Dawood S, et al. Pak J Pharm Sci. 2014 Sep;27(5 Spec no):1529-39. Pak J Pharm Sci. 2014. PMID: 25176248
For this purpose, Fluoxetine, Paroxetine, Sertraline, Fluvoxamine, Seproxetine, Citalopram, Moclobamide, Hyperforin and Amoxepine were selected. In-silico docking studies were carried out using Molegro Virtual Docker (MVD) software. Docking results show that all ADs fit we …
For this purpose, Fluoxetine, Paroxetine, Sertraline, Fluvoxamine, Seproxetine, Citalopram, Moclobamide, Hyperforin and Amoxepine were selec …
New Galantamine Derivatives with Inhibitory Effect on Acetylcholinesterase Activity.
Lazarova MI, Tsekova DS, Tancheva LP, Kirilov KT, Uzunova DN, Vezenkov LT, Tsvetanova ER, Alexandrova AV, Georgieva AP, Gavrilova PT, Dragomanova ST, Papazova MG, Handzhiyski YS, Kalfin RE. Lazarova MI, et al. J Alzheimers Dis. 2021;83(3):1211-1220. doi: 10.3233/JAD-210577. J Alzheimers Dis. 2021. PMID: 34420968
METHODS: Four newly synthesized galantamine derivatives have been involved in docking analysis made by Molegro Virtual Docker. Biological assessments were performed on ICR male mice. ...
METHODS: Four newly synthesized galantamine derivatives have been involved in docking analysis made by Molegro Virtual Docker. Biolog …
Allergen fragrance molecules: a potential relief for COVID-19.
Aydın AD, Altınel F, Erdoğmuş H, Son ÇD. Aydın AD, et al. BMC Complement Med Ther. 2021 Jan 21;21(1):41. doi: 10.1186/s12906-021-03214-4. BMC Complement Med Ther. 2021. PMID: 33478471 Free PMC article.
Three different software, AutoDock, AutoDock Vina (Vina), and Molegro Virtual Docker (MVD), running a total of four different docking protocol with optimized energy functions were used. ...
Three different software, AutoDock, AutoDock Vina (Vina), and Molegro Virtual Docker (MVD), running a total of four different docking …
176 results