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Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations.
Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R. Rojas S, et al. Eur J Med Chem. 2020 Dec 15;208:112792. doi: 10.1016/j.ejmech.2020.112792. Epub 2020 Sep 6. Eur J Med Chem. 2020. PMID: 32949964
In medicinal chemistry, it is extremely important to evaluate, as accurately as possible, the molecular interactions involved in the formation of different ligand-receptor (L-R) complexes. Evaluating the different molecular interactions by quantum mechanics calculations is …
In medicinal chemistry, it is extremely important to evaluate, as accurately as possible, the molecular interactions involved in the formati …
Evaluating the conformational space of the active site of D2 dopamine receptor. Scope and limitations of the standard docking methods.
Tosso RD, Zarycz MNC, Schiel A, Goicoechea Moro L, Baldoni HA, Angelina E, Enriz RD. Tosso RD, et al. J Comput Chem. 2022 Jul 15;43(19):1298-1312. doi: 10.1002/jcc.26938. Epub 2022 May 31. J Comput Chem. 2022. PMID: 35638694
In order to analyze in detail the different molecular interactions that are stabilizing the different ligand-receptor (L-R) complexes, we carried out quantum theory of atoms in molecules (QTAIM) computations and NMR shielding calculations. ...Our results allow us to unders …
In order to analyze in detail the different molecular interactions that are stabilizing the different ligand-receptor (L-R) complexes …
New substituted aminopyrimidine derivatives as BACE1 inhibitors: in silico design, synthesis and biological assays.
Gutiérrez LJ, Parravicini O, Sánchez E, Rodríguez R, Cobo J, Enriz RD. Gutiérrez LJ, et al. J Biomol Struct Dyn. 2019 Jan;37(1):229-246. doi: 10.1080/07391102.2018.1424036. Epub 2018 Feb 1. J Biomol Struct Dyn. 2019. PMID: 29301478
Also, using combined techniques (MD simulations and QTAIM calculations) enabled us to describe in detail the molecular interactions that stabilize the different L-R complexes. In addition, our results allowed us to determine what portion of these compounds should be change …
Also, using combined techniques (MD simulations and QTAIM calculations) enabled us to describe in detail the molecular interactions that sta …
The Antimicrobial Activity of Annona emarginata (Schltdl.) H. Rainer and Most Active Isolated Compounds against Clinically Important Bacteria.
Dolab JG, Lima B, Spaczynska E, Kos J, Cano NH, Feresin G, Tapia A, Garibotto F, Petenatti E, Olivella M, Musiol R, Jampilek J, Enriz RD. Dolab JG, et al. Molecules. 2018 May 16;23(5):1187. doi: 10.3390/molecules23051187. Molecules. 2018. PMID: 29772647 Free PMC article.
Bioassay-guided fractionation of MeOHGEF led to the isolation of a new main compound-(R)-2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-3-(4-hydroxyphenyl)acrylate (1). ...
Bioassay-guided fractionation of MeOHGEF led to the isolation of a new main compound-(R)-2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E …