Experimental and theoretical study on spectral features, reactivity, solvation, topoisomerase I inhibition and in vitro cytotoxicity in human HepG2 cells of guadiscine and guadiscidine aporphine alkaloids

Theoretical Investigation of the Structural, Spectroscopic, Electronic, and Pharmacological Properties of 4-Nerolidylcathecol, an Important Bioactive Molecule

(2019) Renyer A. Costa et al.   Journal of Chemistry

New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor

(2019) Jesús Sánchez-Márquez   JOURNAL OF MOLECULAR MODELING

Conceptual DFT as a Novel Chemoinformatics Tool for Studying the Chemical Reactivity Properties of the Amatoxin Family of Fungal Peptides

(2019) Norma Flores-Holguín et al.   Open Chemistry

Theoretical and experimental study by DFT, molecular docking calculations and cytotoxicity assay of 7,7-dimethylaporphine alkaloids type isolated from Guatteria friesiana (Annonaceae)

(2018) Adjane Dalvana S. Branches et al.   JOURNAL OF MOLECULAR STRUCTURE

Two plant-derived aporphinoid alkaloids exert their antifungal activity by disrupting mitochondrial iron-sulfur cluster biosynthesis

(2017) Siddharth K. Tripathi et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Xylopine Induces Oxidative Stress and Causes G2/M Phase Arrest, Triggering Caspase-Mediated Apoptosis by p53-Independent Pathway in HCT116 Cells

(2017) Luciano de Souza Santos et al.   Oxidative Medicine and Cellular Longevity

Revisiting the definition of local hardness and hardness kernel

(2017) Carlos A. Polanco-Ramírez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Alkaloids and biological activity of beribá (Annona hypoglauca)

(2017) Maria V.N. Rinaldi et al.   Revista Brasileira de Farmacognosia-Brazilian Journal of Pharmacognosy

Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine

(2017) Renyer A. Costa et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Quantum chemical properties investigation and molecular docking analysis with DNA topoisomerase II of β-carboline indole alkaloids from Simaba guianensis: a combined experimental and theoretical DFT study

(2017) Renyer A. Costa et al.   STRUCTURAL CHEMISTRY

Alkaloids and biological activity of beribá (Annona hypoglauca)

(2017) Maria V.N. Rinaldi et al.   Revista Brasileira de Farmacognosia-Brazilian Journal of Pharmacognosy

Efficient Synthesis of Chiral Indolines using an Imine Reductase from Paenibacillus lactis

(2015) Hao Li et al.   ADVANCED SYNTHESIS & CATALYSIS

Guidelines for the analysis of free energy calculations

(2015) Pavel V. Klimovich et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Identification and quantification of the fatty acids and isolation of (+)-pinitol, liriodenine, and (−)-N-acetyl-anonaine from empty capsules of Michelia champaca fruits. Crystal structure of (−)-N-acetylanonaine

(2015) Jacqueline A. Takahashi et al.   MONATSHEFTE FUR CHEMIE

Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

(2014) Jorge Ignacio Martínez-Araya   JOURNAL OF MATHEMATICAL CHEMISTRY

Characterization of three novel enzymes with imine reductase activity

(2014) M. Gand et al.   JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC

Condensed Fukui function predicts innate C–H radical functionalization sites on multi-nitrogen containing fused arenes

(2014) Yuchi Ma et al.   RSC Advances

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

(2013) Jing Huang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the structural basis and design guidelines for type II topoisomerase-targeting anticancer drugs

(2013) Chyuan-Chuan Wu et al.   NUCLEIC ACIDS RESEARCH

Topoisomerase as target for antibacterial and anticancer drug discovery

(2012) Muthu K. Kathiravan et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Antioxidant and antimicrobial activities of aporphinoids and other alkaloids from the bark ofAnnona salzmanniiA. DC. (Annonaceae)

(2012) Emmanoel Vilaça Costa et al.   NATURAL PRODUCT RESEARCH

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The nucleophilicity N index in organic chemistry

(2011) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Aporphine alkaloids and cytotoxic lignans from the roots of Illigera luzonensis

(2011) Jih-Jung Chen et al.   PHYTOCHEMISTRY

Average local ionization energy: A review

(2010) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING

Cytotoxic Aporphine Alkaloids fromOcotea acutifolia

(2010) Fernanda Garcez et al.   PLANTA MEDICA

7,7-Dimethylaporphine Alkaloids from the Stem ofGuatteriopsis friesiana

(2009) Emmanoel Vilaça Costa et al.   JOURNAL OF NATURAL PRODUCTS

The antitumoral, trypanocidal and antileishmanial activities of extract and alkaloids isolated from Duguetia furfuracea

(2009) D.B. da Silva et al.   PHYTOMEDICINE

Potencial antiinflamatório de Annona glabra, Annonaceae

(2009) Christian A. Siebra et al.   Revista Brasileira de Farmacognosia-Brazilian Journal of Pharmacognosy