New insights into structural, electronic, reactivity, spectroscopic and pharmacological properties of Bergenin: Experimental, DFT calculations, MD and docking simulations

Quantum chemical studies, vibrational analysis, molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules

(2020) Renyer A. Costa et al.   STRUCTURAL CHEMISTRY

Natural product inhibitors of cyclooxygenase (COX) enzyme: A Review on Current status and future perspectives

(2020) Goutami Ambati G et al.   CURRENT MEDICINAL CHEMISTRY

DFT investigations on arylsulphonyl pyrazole derivatives as potential ligands of selected kinases

(2020) Kornelia Czaja et al.   Open Chemistry

A comprehensive review of topoisomerase inhibitors as anticancer agents in the past decade

(2019) Xiaoxia Liang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Structural, vibrational, UV–vis, quantum-chemical properties, molecular docking and anti-cancer activity study of annomontine and N -hydroxyannomontine β-carboline alkaloids: A combined experimental and DFT approach

(2018) Renyer A. Costa et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

(2018) Renjith Thomas et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis of an unusual quinazoline alkaloid: theoretical and experimental investigations of its structural, electronic, molecular and biological properties

(2018) Shabir H. Lone et al.   RSC Advances

Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study

(2018) Etienne Gaines et al.   Pharmaceutics

Solvation Free Energy of Regular and Azeotropic Molecular Mixtures

(2017) Reinier L. C. Akkermans   JOURNAL OF PHYSICAL CHEMISTRY B

Phenolic profile and biological potential of Endopleura uchi extracts

(2015) Luís R. Silva et al.   Asian Pacific Journal of Tropical Medicine

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

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

Resources and Biological Activities of Natural Polyphenols

(2014) An-Na Li et al.   Nutrients

Cancer Chemopreventive Effect of Bergenin fromPeltophorum pterocarpumWood

(2013) Jie Zhang et al.   CHEMISTRY & BIODIVERSITY

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

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

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

(2012) Xuan-Yu Meng et al.   Current Computer-Aided Drug Design

Electronic origin of pyridinyl N as a better hydrogen-bonding acceptor than carbonyl O

(2011) Tonglei Li et al.   CRYSTENGCOMM

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

The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry

(2011) Raphael F. Ribeiro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anti-inflammatory, cyclooxygenase inhibitory and antioxidant activities of standardized extracts of Tridax procumbens L.

(2010) Sanjay M. Jachak et al.   FITOTERAPIA

Comparative in vitro bioactivities of tea extracts from six species of Ardisia and their effect on growth inhibition of HepG2 cells

(2010) Amanda M.B. Newell et al.   JOURNAL OF ETHNOPHARMACOLOGY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Characterization of bergenin in Endopleura uchi bark and its anti-inflammatory activity

(2009) Rita C. S. Nunomura et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Antimicrobial activity of bergenin from Endopleura uchi (Huber) Cuatrec

(2009) Saulo L. da Silva et al.   ACTA AMAZONICA

Radius of gyration as an indicator of protein structure compactness

(2008) M. Yu. Lobanov et al.   MOLECULAR BIOLOGY