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Molecular Simulation Volume 47, 2021 - Issue 1
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Articles

In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (Mpro) of SARS-CoV-2

Ézio R. A. de Sáa Federal Institute of Education, Science and Technology of Piauí, IFPI, Picos, Brazil
,
Allan N. Costab Federal Institute of Education, Science and Technology of Pará, IFPA, Conceição do Araguaia, Brazil
,
Rayla K. M. Costac Research Laboratory of the Computational Quantum Chemistry and Drug Planning Group, Chemistry Department, State Univerty of Piauí, GQQC&PF/UESPI, Teresina, Brazil
,
Janilson L. Souzad Federal Institute of Education, Science and Technology of Maranhão, IFMA, Bacabal, Brazil
,
Ricardo M. Ramose Research Laboratory in Information Systems, Information Department, Environment, Health and Food Production, Federal Institute of Education, Science and Technology of Piauí, LaPeSI/IFPI, Teresina, Brazil
&
Francisco das C. A. Limac Research Laboratory of the Computational Quantum Chemistry and Drug Planning Group, Chemistry Department, State Univerty of Piauí, GQQC&PF/UESPI, Teresina, BrazilCorrespondence[email protected]
Pages 74-87 | Received 16 Sep 2020, Accepted 03 Jan 2021, Published online: 12 Jan 2021

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Ézio R. A. de Sá, Janilson L. Souza, Rayla K. M. Costa, Rômulo O. Barros, Carlos E. B. de Lima, Francisco das C. A. Lima & Ricardo M. Ramos. (2023) Computational investigation of the alkaloids of Pilocarpus microphyllus species as phytopharmaceuticals for the inhibition of sterol 14α-demethylase protease of Trypanosoma cruzi. Journal of Biomolecular Structure and Dynamics 41:6, pages 2555-2573.
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Articles from other publishers (5)

Adriana Martínez-Cano, Raúl Mendoza-Báez, Benito Zenteno-Mateo, José Isrrael Rodríguez-Mora, Ricardo Agustín-Serrano & Marco A. Morales. (2022) Study by DFT of the functionalization of amylose/amylopectin with glycerin monoacetate: Characterization by FTIR, electronic and adsorption properties. Journal of Molecular Structure 1269, pages 133761.
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Kaifu Gao, Rui Wang, Jiahui Chen, Limei Cheng, Jaclyn Frishcosy, Yuta Huzumi, Yuchi Qiu, Tom Schluckbier, Xiaoqi Wei & Guo-Wei Wei. (2022) Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2. Chemical Reviews 122:13, pages 11287-11368.
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Bárbara Longhini Gonzalez, Natalia Castelhano de Oliveira, Mariane Roberta Ritter, Fernanda Stumpf Tonin, Eduardo Borges Melo, Andréia Cristina Conegero Sanches, Fernando Fernandez‐Llimos, Marcus Vinícius Petruco, João Carlos Palazzo de Mello, Danielly Chierrito & Daniela Cristina de Medeiros Araújo. (2022) The naturally‐derived alkaloids as a potential treatment for COVID ‐19: A scoping review . Phytotherapy Research 36:7, pages 2686-2709.
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Theresa Schmidt, Niels Heise, Kurt Merzweiler, Hans-Peter Deigner, Ahmed Al-Harrasi & René Csuk. (2021) Concise Synthesis of Both Enantiomers of Pilocarpine. Molecules 26:12, pages 3676.
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Mohammad Bagher Majnooni, Sajad Fakhri, Gholamreza Bahrami, Maryam Naseri, Mohammad Hosein Farzaei & Javier Echeverría. (2021) Alkaloids as Potential Phytochemicals against SARS-CoV-2: Approaches to the Associated Pivotal Mechanisms. Evidence-Based Complementary and Alternative Medicine 2021, pages 1-21.
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