Molecular Modeling of the Spectroscopic, Structural, and Bioactive Potential of Tetrahydropalmatine: Insight from Experimental and Theoretical Approach

An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations

(2022) G. Venkatesh et al.   JOURNAL OF MOLECULAR STRUCTURE

Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

(2022) Necmi Dege et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Experimental and computational modeling of the biological activity of benzaldehyde sulphur trioxide as a potential drug for the treatment of Alzheimer disease

(2022) Ededet A. Eno et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

(2022) Halil Gökce et al.   MOLECULES

Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane

(2022) Tomsmith O. Unimuke et al.   ACS Omega

Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations

(2022) Kun Wei et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

(2022) Uzitem J. Undiandeye et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Spectroscopic and molecular electronic property investigation of 2-phenylpyrimidine-4, 6-diamine via 1H NMR, UV–vis, FT-Raman, FT-IR, and DFT approach

(2022) Tomsmith O. Unimuke et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic (UV–vis, FT-IR, FT-Raman, and NMR) analysis, structural benchmarking, molecular properties, and the in-silico cerebral anti-ischemic activity of 2-amino-6-ethoxybenzothiazole

(2022) Wilfred Emori et al.   JOURNAL OF MOLECULAR STRUCTURE

Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies

(2022) Innocent Benjamin et al.   JOURNAL OF MOLECULAR STRUCTURE

Role of Levo-tetrahydropalmatine and its metabolites for management of chronic pain and opioid use disorders

(2021) Jing Liu et al.   PHYTOMEDICINE

Spectroscopic Analysis for Harnessing the Quality and Potential of Gemstones for Small and Medium-Sized Enterprises (SMEs)

(2021) Imtiaz Ahmad et al.   Journal of Spectroscopy

Experimental spectroscopic and quantum computational analysis of pyridine-2,6-dicarboxalic acid with molecular docking studies

(2021) Neha Agarwal et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular dynamics and quantum simulation of different cationic dyes removal from contaminated water using UiO-66 (Zr)-(COOH)2 metal–organic framework

(2021) Li Feng et al.   JOURNAL OF MOLECULAR LIQUIDS

Frontier Molecular Orbital Based Analysis of Solid–Adsorbate Interactions over Group 13 Metal Oxide Surfaces

(2020) Chong Liu et al.   Journal of Physical Chemistry C

Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells

(2020) Rao Aqil Shehzad et al.   Computational and Theoretical Chemistry

Corrosion inhibition of carbon steel in 1 M H2SO4 using new Azo Schiff compound: Electrochemical, gravimetric, adsorption, surface and DFT studies

(2020) Ali Ahmed Abdulridha et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis, spectrophotometric and DFT studies of new Triazole Schiff bases as selective naked-eye sensors for acetate anion

(2020) Asim A. Balakit et al.   SUPRAMOLECULAR CHEMISTRY

Rational design of naphthalimide based small molecules non-fullerene acceptors for organic solar cells

(2020) Faiza Jilani et al.   Computational and Theoretical Chemistry

Exploration of interaction mechanism of tyrosol as a potent anti-inflammatory agent

(2019) Tara Chand Yadav et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Theoretical Studies on the Structure and Various Physico-Chemical and Biological Properties of a Terphenyl Derivative with Immense Anti-Protozoan Activity

(2019) Y. Sheena Mary et al.   POLYCYCLIC AROMATIC COMPOUNDS

An investigation of the inter-molecular interaction, solid-state properties and dissolution properties of mixed copovidone hot-melt extruded solid dispersions

(2019) Dean Hurley et al.   JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY

Biological evaluation, molecular docking and DFT studies of charge transfer complexes of quinaldic acid with heterocyclic carboxylic acid

(2019) R. Kavitha et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, anti-inflammatory evaluation and in silico studies of naphtho[1,2-e][1,3]oxazine derivatives as potential non-steroidal anti-inflammatory agents

(2019) Leimajam V. Chanu et al.   MEDICINAL CHEMISTRY RESEARCH

Spectroscopic investigation, hirshfeld surface analysis and molecular docking studies on anti-viral drug entecavir

(2018) B. Fathima Rizwana et al.   JOURNAL OF MOLECULAR STRUCTURE

Sorption of hydrophobic organic contaminants on functionalized biochar: Protagonist role of π-π electron-donor-acceptor interactions and hydrogen bonds

(2018) Mohammad Boshir Ahmed et al.   JOURNAL OF HAZARDOUS MATERIALS

Design of donor-acceptor-donor (D-A-D) type small molecule donor materials with efficient photovoltaic parameters

(2017) Muhammad Irfan et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Attosecond nonlinear polarization and light–matter energy transfer in solids

(2016) A. Sommer et al.   NATURE

Protective effect of tetrahydropalmatine against d-galactose induced memory impairment in rat

(2016) Zhuo Qu et al.   PHYSIOLOGY & BEHAVIOR

Review of natural product databases

(2015) Tao Xie et al.   CELL PROLIFERATION

Current Developments of Coumarin Compounds in Medicinal Chemistry

(2013) Xin-Mei Peng et al.   CURRENT PHARMACEUTICAL DESIGN

Recent Developments in Azole Compounds as Antibacterial and Antifungal Agents

(2013) Xin-Mei Peng et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Vibrational (FT-IR and FT-Raman) spectra and quantum chemical studies on the molecular orbital calculations, chemical reactivity and thermodynamic parameters of 2-chloro-5-(trifluoromethyl) aniline

(2013) T. Karthick et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Structural study and characterization of the dipeptide 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino) pentanoyl] amino] acetic acid by vibrational spectroscopy and DFT calculations

(2012) Patricio Leyton et al.   JOURNAL OF MOLECULAR STRUCTURE

Correlation Between Rheological Properties, In Vitro Release, and Percutaneous Permeation of Tetrahydropalmatine

(2011) Chunmei Li et al.   AAPS PHARMSCITECH

Macrocycles Are Great Cycles: Applications, Opportunities, and Challenges of Synthetic Macrocycles in Drug Discovery

(2011) Eric Marsault et al.   JOURNAL OF MEDICINAL CHEMISTRY

Neglected Tropical Diseases: Multi-Target-Directed Ligands in the Search for Novel Lead Candidates againstTrypanosomaandLeishmania

(2009) Andrea Cavalli et al.   JOURNAL OF MEDICINAL CHEMISTRY