Is it reliable to take the molecular docking top scoring position as the best solution without considering available structural data?

D Ramírez, J Caballero - Molecules, 2018 - mdpi.com
Molecular docking is the most frequently used computational method for studying the
interactions between organic molecules and biological macromolecules. In this context …

Considerations for docking of selective angiotensin-converting enzyme inhibitors

J Caballero - Molecules, 2020 - mdpi.com
The angiotensin-converting enzyme (ACE) is a two-domain dipeptidylcarboxypeptidase,
which has a direct involvement in the control of blood pressure by performing the hydrolysis …

Is it reliable to use common molecular docking methods for comparing the binding affinities of enantiomer pairs for their protein target?

D Ramírez, J Caballero - International journal of molecular sciences, 2016 - mdpi.com
Molecular docking is a computational chemistry method which has become essential for the
rational drug design process. In this context, it has had great impact as a successful tool for …

JAZ is essential for ligand specificity of the COI1/JAZ co-receptor

I Monte, J Caballero, AM Zamarreño… - Proceedings of the …, 2022 - National Acad Sciences
Jasmonates are phytohormones that regulate defense and developmental processes in land
plants. Despite the chemical diversity of jasmonate ligands in different plant lineages, they …

Omega hydroxylated JA-Ile is an endogenous bioactive jasmonate that signals through the canonical jasmonate signaling pathway

GH Jimenez-Aleman, M Almeida-Trapp… - … et Biophysica Acta (BBA …, 2019 - Elsevier
Jasmonates are fatty acid derivatives that control several plant processes including growth,
development and defense. Despite the chemical diversity of jasmonates, only jasmonoyl-L …

Computational biology: toward early detection of pancreatic cancer

MK Gupta, V Sarojamma, MR Reddy… - Critical Reviews™ in …, 2019 - dl.begellhouse.com
Pancreatic cancer is the eleventh most common cancer type and the seventh leading cause
of cancer mortality globally. Although chemotherapy is widely employed in the treatment of …

[HTML][HTML] 3D-QSAR, docking, molecular dynamics simulation and free energy calculation studies of some pyrimidine derivatives as novel JAK3 inhibitors

A Balupuri, PK Balasubramanian, SJ Cho - Arabian Journal of Chemistry, 2020 - Elsevier
Abstract Janus kinase 3 (JAK3) is a promising drug target for the treatment of inflammatory
diseases, autoimmune disorders, organ transplant rejection and various cancers. In the …

[MerDABCO-SO3H] Cl catalyzed synthesis, antimicrobial and antioxidant evaluation and molecular docking study of pyrazolopyranopyrimidines

P Patil, A Yadav, L Bavkar, BN Nippu… - Journal of Molecular …, 2021 - Elsevier
Abstract Sulfonic acid functionalized 1, 4-diazabicyclo [2.2. 2] octane supported on Merrifield
resin,[MerDABCO-SO 3 H] Cl catalyst was prepared and explored in one-pot four …

New organometallic imines of rhenium (I) as potential ligands of GSK-3β: synthesis, characterization and biological studies

M Muñoz-Osses, F Godoy, A Fierro, A Gómez… - Dalton …, 2018 - pubs.rsc.org
Substituted amino-piperazine derivatives were synthesized and used as precursors for the
preparation of a series of new organometallic Re (I) imine complexes with the general …

[HTML][HTML] An approach to identify new antihypertensive agents using Thermolysin as model: In silico study based on QSARINS and docking

Y Canizares-Carmenate, K Mena-Ulecia… - Arabian Journal of …, 2019 - Elsevier
Thermolysin is a bacterial proteolytic enzyme, considered by many authors as a
pharmacological and biological model of other mammalian enzymes, with similar structural …