DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treatment of Parkinson’s disease

Density functional theory, chemical reactivity, and the Fukui functions

(2022) R. Pucci et al.   Foundations of Chemistry

An insight into the medicinal attributes of berberine derivatives: A review

(2021) Sobhi Gaba et al.   BIOORGANIC & MEDICINAL CHEMISTRY

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

(2021) Renyer A. Costa et al.   JOURNAL OF MOLECULAR LIQUIDS

A patent review of berberine and its derivatives with various pharmacological activities (2016–2020)

(2021) Yuan Kong et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Structural and Biochemical Features of Human Serum Albumin Essential for Eukaryotic Cell Culture

(2021) Vibhor Mishra et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Multiscale Modeling of Two-Photon Probes for Parkinson’s Diagnostics Based on Monoamine Oxidase B Biomarker

(2020) N. Arul Murugan et al.   Journal of Chemical Information and Modeling

Enhancing Aqueous Solubility and Antibacterial Activity of Curcumin by Complexing with Cell-Penetrating Octaarginine

(2020) Poonam Ratrey et al.   ACS Omega

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

Disassembling solvation free energies into local contributions-Toward a microscopic understanding of solvation processes

(2018) Matthias Heyden   Wiley Interdisciplinary Reviews-Computational Molecular Science

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database

(2017) Guilherme Duarte Ramos Matos et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Preliminary studies of berberine and its semi-synthetic derivatives as a promising class of multi-target anti-parkinson agents

(2017) Giovanni Ribaudo et al.   NATURAL PRODUCT RESEARCH

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

An update on the diagnosis and treatment of Parkinson disease

(2016) Philippe Rizek et al.   CANADIAN MEDICAL ASSOCIATION JOURNAL

Enhanced water-solubility, antibacterial activity and biocompatibility upon introducing sulfobetaine and quaternary ammonium to chitosan

(2016) Yuxiang Chen et al.   CARBOHYDRATE POLYMERS

The clinical symptoms of Parkinson's disease

(2016) Sigurlaug Sveinbjornsdottir   JOURNAL OF NEUROCHEMISTRY

Enhanced water-solubility and antibacterial activity of novel chitosan derivatives modified with quaternary phosphonium salt

(2016) Dan Zhu et al.   Materials Science & Engineering C-Materials for Biological Applications

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

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

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

Structural studies of several clinically important oncology drugs in complex with human serum albumin

(2013) Zhong-min Wang et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Aporphine and Tetrahydroprotoberberine Alkaloids from the Leaves ofGuatteria friesiana(Annonaceae) and their Cytotoxic Activities

(2013) Emmanoel Vilaça Costa et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Subdomain IB Is the Third Major Drug Binding Region of Human Serum Albumin: Toward the Three-Sites Model

(2013) Ferenc Zsila   MOLECULAR PHARMACEUTICS

Radiolabeled Absorption, Distribution, Metabolism, and Excretion Studies in Drug Development: Why, When, and How?

(2012) Natalia Penner et al.   CHEMICAL RESEARCH IN TOXICOLOGY

A Frontier Molecular Orbital Theory Approach to Understanding the Mayr Equation and to Quantifying Nucleophilicity and Electrophilicity by Using HOMO and LUMO Energies

(2012) Lian-Gang Zhuo et al.   Asian Journal of Organic Chemistry

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

Practical Considerations for Building GROMOS-Compatible Small-Molecule Topologies

(2010) Justin A. Lemkul et al.   Journal of Chemical Information and Modeling

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

Alkaloids from the Bark ofGuatteria hispidaand Their Evaluation as Antioxidant and Antimicrobial Agents

(2010) Emmanoel Vilaça Costa et al.   JOURNAL OF NATURAL PRODUCTS

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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