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1.
New insights of QTAIM and stress tensor to finding non-competitive/competitive torquoselectivity of cyclobutene.
J Chem Phys
; 155(20): 204305, 2021 Nov 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-34852485
2.
Ultrasound-assisted synthesis of novel chalcone, heterochalcone and bis-chalcone derivatives and the evaluation of their antioxidant properties and as acetylcholinesterase inhibitors.
Bioorg Chem
; 90: 103034, 2019 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-31280015
3.
Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitors.
J Comput Aided Mol Des
; 32(12): 1315-1336, 2018 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-30367309
4.
Molecular Quantum Similarity, Chemical Reactivity and Database Screening of 3D Pharmacophores of the Protein Kinases A, B and G from Mycobacterium tuberculosis.
Molecules
; 22(6)2017 Jun 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-28635627
5.
Distinguishing and quantifying the torquoselectivity in competitive ring-opening reactions using the stress tensor and QTAIM.
J Comput Chem
; 37(31): 2722-2733, 2016 12 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-27709640
6.
Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles.
Phys Chem Chem Phys
; 17(35): 23104-11, 2015 Sep 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-26278203
7.
Exploring the maximum Fukui function sites with the frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition reactions of nitrilium betaines.
J Mol Model
; 28(5): 116, 2022 Apr 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-35397020
8.
New insights about electronic mechanism of electrocyclic reactions: theoretical study about stereoselectivity in cyclobutenes.
Heliyon
; 7(4): e06675, 2021 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-33898817
9.
Chemical characterization and evaluation of the neuroprotective potential of Indigofera sessiliflora through in-silico studies and behavioral tests in scopolamine-induced memory compromised rats.
Saudi J Biol Sci
; 28(8): 4384-4398, 2021 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-34354423
10.
Discerning the thermal cyclotrimerizations of fluoro- and chloroacetylenes through ELF, NBO descriptors and QTAIM analysis: pseudodiradical character.
Heliyon
; 6(7): e04441, 2020 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-32715128
11.
Quantum mechanics and 3D-QSAR studies on thienopyridine analogues: inhibitors of IKKß.
Heliyon
; 6(6): e04125, 2020 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-32566780
12.
Adenosine Derivates as Antioxidant Agents: Synthesis, Characterization, in Vitro Activity, and Theoretical Insights.
Antioxidants (Basel)
; 8(10)2019 Oct 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-31600955
13.
Efficient synthesis and antioxidant activity of novel N-propargyl tetrahydroquinoline derivatives through the cationic Povarov reaction.
Heliyon
; 5(8): e02174, 2019 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-31417970
14.
Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT).
J Mol Model
; 22(7): 164, 2016 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-27329189
15.
New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function.
J Mol Model
; 21(3): 45, 2015 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-25687904
16.
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors.
J Mol Model
; 21(6): 156, 2015 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-26016942
17.
Three-dimensional quantitative structure-activity relationship CoMSIA/CoMFA and LeapFrog studies on novel series of bicyclo [4.1.0] heptanes derivatives as melanin-concentrating hormone receptor R1 antagonists.
Eur J Med Chem
; 45(10): 4509-22, 2010 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-20691511
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