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SAR and QSAR in Environmental Research Volume 32, 2021 - Issue 1
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Research Article

QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds

N. Cabreraa Department of Biomedical Engineering, Texas A&M University, College Station, TX, USAORCID Iconhttps://orcid.org/0000-0002-9678-6823
ORCID Icon,
J.R. Morab Grupo de Química Computacional y Teórica (QCT-USFQ), Departamento de Ingeniería Química, Universidad San Francisco de Quito, Quito, EcuadorCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0001-6128-9504
ORCID Icon,
E. Márquezc Grupo de Investigaciones en Química y Biología, Departamento de Química y Biología, Facultad de Ciencias Exactas, Universidad del Norte, Barranquilla, ColombiaORCID Iconhttps://orcid.org/0000-0002-7503-1528
ORCID Icon,
V. Flores-Moralesd Laboratorio de Síntesis Asimétrica y Bioenergética (LSAyB), Ingeniería Química (UACQ), Program of Doctorate in Sciences with Orientation in Molecular Medicine, Academic Unit of Human Medicine and Health Sciences, Universidad Autónoma de Zacatecas, Zacatecas, MexicoORCID Iconhttps://orcid.org/0000-0003-4540-1011
ORCID Icon,
L. Callee Instituto de Investigación e Innovación en Salud Integral (ISAIN), Facultad de Ciencias Medicas, Universidad Católica Santiago de Guayaquil, Guayaquil, Ecuador
&
E. Cortésf Grupo de Investigación en Ciencias Naturales y Exactas, Departamento de Ciencias Naturales y Exactas, Universidad de la Costa, Barranquilla, Colombia
Pages 29-50 | Received 28 Aug 2020, Accepted 05 Nov 2020, Published online: 26 Nov 2020

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Deivi A. Oliveros R.Rubén A. Machado & José R. Mora. (2022) Quantitative structure–property relationship analysis of the spectrochemical series by employing electronic descriptors from DFT calculations. Molecular Physics 120:8.
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D. Luo, J.B. Tong, X.C. Xiao, S. Bian, X. Zhang, J. Wang & H.Y. Xu. (2021) Theoretically exploring selective-binding mechanisms of BRD4 through integrative computational approaches. SAR and QSAR in Environmental Research 32:12, pages 985-1011.
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Luis Calle, Yovani Marrero-Ponce & José R. Mora. (2021) Molecular simulation of the (GPx)-like antioxidant activity of ebselen derivatives through machine learning techniques. Molecular Simulation 47:17, pages 1402-1410.
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Fabian Audu Ugbe, Gideon Adamu Shallangwa, Adamu Uzairu, Ibrahim Abdulkadir, Emmanuel Israel Edache, Wafa Abdullah I. Al-Megrin, Samia T. Al-Shouli, Ying Wang & Mohnad Abdalla. Cheminformatics-based discovery of new organoselenium compounds with potential for the treatment of cutaneous and visceral leishmaniasis. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-24.
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Articles from other publishers (10)

Gurjaspreet Singh, Sofia Gupta, Pawan, Mohit, Diksha, Isha Saini, Vikas, Brij Mohan & Sanjeev Soni. (2023) 2-Aminofluorene based triazole cocktailed with organosilane as UV-visible and fluorescence sensor for the highly selective detection of Fe( iii ) ion and its anti-leishmanial activity . New Journal of Chemistry 47:21, pages 10202-10215.
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Sebastián A. CuestaMartín Moreno, Romina A. López, José R. Mora, José Luis Paz & Edgar A. Márquez. (2023) ElectroPredictor: An Application to Predict Mayr’s Electrophilicity E through Implementation of an Ensemble Model Based on Machine Learning Algorithms . Journal of Chemical Information and Modeling 63:2, pages 507-521.
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Naveen Dhingra, Kapish Kapoor, Shaligram Sharma & Ankur Saxena. (2023) Towards further understanding the structural insights of isoxazoles analogues against leishmaniasis using QSAR, molecular docking and molecular dynamics model. Journal of the Indian Chemical Society 100:1, pages 100847.
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Andreina Henriquez-Figuereo, Cristina Morán-Serradilla, Eduardo Angulo-Elizari, Carmen Sanmartín & Daniel Plano. (2023) Small molecules containing chalcogen elements (S, Se, Te) as new warhead to fight neglected tropical diseases. European Journal of Medicinal Chemistry 246, pages 115002.
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Yash Gupta, Steven Goicoechea, Jesse Vance, Andres P. Trujillo, Akankcha Alok, Samuel K. Kwofie, Brijesh Rathi, Ravi Durvasula & Prakasha Kempaiah. 2023. Natural Product Based Drug Discovery Against Human Parasites. Natural Product Based Drug Discovery Against Human Parasites 329 383 .
Jhesua Valencia, Vivian Rubio, Gloria Puerto, Luisa Vasquez, Anthony Bernal, José R. Mora, Sebastian A. Cuesta, José Luis Paz, Braulio Insuasty, Rodrigo Abonia, Jairo Quiroga, Alberto Insuasty, Andres Coneo, Oscar Vidal, Edgar Márquez & Daniel Insuasty. (2022) QSAR Studies, Molecular Docking, Molecular Dynamics, Synthesis, and Biological Evaluation of Novel Quinolinone-Based Thiosemicarbazones against Mycobacterium tuberculosis. Antibiotics 12:1, pages 61.
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Mikhailo Slivka, Maksym Fizer, Ruslan Mariychuk, Marek Ostafin, Olexander Moyzesh, Galyna Koval, Oksana Holovko-Kamoshenkova, Ivan Rusyn & Vasyl Lendel. (2022) Synthesis and Antimicrobial Activity of Functional Derivatives of thiazolo[ 2,3-c][1,2,4]triazoles. Letters in Drug Design & Discovery 19:9, pages 791-799.
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Sebastián A. Cuesta, José R. Mora, Lorena M. Meneses, Edgar A. Márquez, Virginia Flores‐Morales, Luis Rincón, Fernando J. Torres & Cesar H. Zambrano. (2022) Unveiling the structure‐reactivity relationship involved in the reaction mechanism of the HCl ‐catalyzed alkyl t ‐butyl ethers thermal decomposition. A computational study . International Journal of Quantum Chemistry 122:14.
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Nicolás Cabrera, Sebastián A. Cuesta, José R. Mora, Luis Calle, Edgar A. Márquez, Roland Kaunas & José Luis Paz. (2022) In Silico Searching for Alternative Lead Compounds to Treat Type 2 Diabetes through a QSAR and Molecular Dynamics Study. Pharmaceutics 14:2, pages 232.
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Sajad Rashidi, Celia Fernández-Rubio, Reza Mansouri, Mohammad Ali-Hassanzadeh, Esmaeel Ghani, Mohammadreza Karimazar, Raúl Manzano-Román & Paul Nguewa. (2022) Selenium and protozoan parasitic infections: selenocompounds and selenoproteins potential. Parasitology Research 121:1, pages 49-62.
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