Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents

New Heterocyclic Compound as Carbon Steel Corrosion Inhibitor in 1 M H2SO4, High Efficiency at Low Concentration: Experimental and Theoretical Studies

(2022) Mahmood A. Albo Hay Allah et al.   JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY

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

The importance of sulfur-containing motifs in drug design and discovery

(2022) Muhamad Mustafa et al.   Expert Opinion on Drug Discovery

Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ)

(2022) Aysha Fatima et al.   POLYCYCLIC AROMATIC COMPOUNDS

Insights into solvation effects, spectroscopic, Hirshfeld surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD and docking simulations

(2022) Jamelah S. Al-Otaibi et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis, characterization, molecular docking and molecular dynamics simulations of benzamide derivatives as potential anti-ovarian cancer agents

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

Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD Simulations

(2021) Y.Sheena Mary et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis and antiviral activity of diverse heterocyclic scaffolds

(2021) Shivali Sharma et al.   Chemical Biology & Drug Design

Discovery of sulfadrug–pyrrole conjugates as carbonic anhydrase and acetylcholinesterase inhibitors

(2021) Mehmet Gümüş et al.   ARCHIV DER PHARMAZIE

Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol

(2021) P. Vennila et al.   JOURNAL OF MOLECULAR STRUCTURE

Thiophene-based derivatives as anticancer agents: An overview on decade’s work

(2020) Archna et al.   BIOORGANIC 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, Molecular structure, Spectral Characterization, Molecular docking and biological activities of (E)-N-(2-methoxy benzylidene) anthracene-2-amine and Co(II), Cu(II) and Zn(II) complexes

(2020) P. Aravindan et al.   JOURNAL OF MOLECULAR STRUCTURE

DFT and MD simulations and molecular docking of co-crystals of octafluoro-1,4-diiodobutane with phenazine and acridine

(2020) Y. Sheena Mary et al.   STRUCTURAL CHEMISTRY

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

Synthesis, spectral characterizations, molecular geometries and electronic properties of phenothiazine based organic dyes for dye-sensitized solar cells

(2020) Saravanakumaran TamilSelvan et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Thiophene Derivatives as Anticancer Agents and Their Delivery to Tumor Cells Using Albumin Nanoparticles

(2019) Guangsheng Cai et al.   MOLECULES

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

Structural insights of metallo-beta-lactamase revealed an effective way of inhibition of enzyme by natural inhibitors

(2019) Bhavya Somalapura Gangadharappa et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Role of sulphur-heterocycles in medicinal chemistry: An update

(2019) Shelly Pathania et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Synthesis, characterization and computational studies of semicarbazide derivative

(2018) M. Muthukkumar et al.   JOURNAL OF MOLECULAR LIQUIDS

Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations

(2017) Shargina Beegum et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method

(2017) G. Venkatesh et al.   RSC Advances

Sulfur Containing Scaffolds in Drugs: Synthesis and Application in Medicinal Chemistry

(2016) Minghao Feng et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO-LUMO and NLO properties of O-methoxybenzaldehyde based on DFT calculations

(2016) P. Vennila et al.   JOURNAL OF MOLECULAR STRUCTURE

Bioactive heterocycles containing endocyclic N-hydroxy groups

(2015) Reshma Rani et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

PTP1B inhibition suggests a therapeutic strategy for Rett syndrome

(2015) Navasona Krishnan et al.   JOURNAL OF CLINICAL INVESTIGATION

Heterocyclic Anticancer Compounds: Recent Advances and the Paradigm Shift towards the Use of Nanomedicine’s Tool Box

(2015) Pedro Martins et al.   MOLECULES

A new method for calculation of molecular hardness: A theoretical study

(2015) Savaş Kaya et al.   Computational and Theoretical Chemistry

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

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

Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors

(2012) Sujay Basu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

How to cope with the quest for new antibiotics

(2011) Attilio Fabbretti et al.   FEBS LETTERS

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

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

Spectroscopic (FTIR and FT Raman) analysis and vibrational study on 2,3-dimethyl naphthalene using ab-initio HF and DFT calculations

(2010) T. Prabhu et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY