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

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

Recent Advances in Ovarian Cancer: Therapeutic Strategies, Potential Biomarkers, and Technological Improvements

(2022) Salima Akter et al.   Cells

Insight of development of two cured epoxy polymer composite coatings as highly protective efficiency for carbon steel in sodium chloride solution: DFT, RDF, FFV and MD approaches

(2022) Rachid Hsissou et al.   JOURNAL OF MOLECULAR LIQUIDS

Global cancer statistics 2020: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries

(2021) Hyuna Sung et al.   CA-A CANCER JOURNAL FOR CLINICIANS

Essential Oils as Natural Sources of Fragrance Compounds for Cosmetics and Cosmeceuticals

(2021) Jugreet B. Sharmeen et al.   MOLECULES

Metalloproteinases in Ovarian Cancer

(2021) Preston Carey et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Insight into the corrosion inhibition of novel macromolecular epoxy resin as highly efficient inhibitor for carbon steel in acidic mediums: Synthesis, characterization, electrochemical techniques, AFM/UV-Visible and computational investigations

(2021) R. Hsissou et al.   JOURNAL OF MOLECULAR LIQUIDS

Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation

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

Investigation of reactive properties of an antiviral azatricyclo derivative–KDFT, MD and docking simulations

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

Adsorption properties of coriander seeds: Spectroscopic kinetic thermodynamic and computational approaches

(2021) Lamya Kadiri et al.   JOURNAL OF MOLECULAR LIQUIDS

Review on epoxy polymers and its composites as a potential anticorrosive coatings for carbon steel in 3.5% NaCl solution: Computational approaches

(2021) Rachid Hsissou   JOURNAL OF MOLECULAR LIQUIDS

Performance of curing epoxy resin as potential anticorrosive coating for carbon steel in 3.5% NaCl medium: Combining experimental and computational approaches

(2021) Rachid Hsissou et al.   CHEMICAL PHYSICS LETTERS

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

Photocatalyzed Diastereoselective Isomerization of Cinnamyl Chlorides to Cyclopropanes

(2020) Bin Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Expression of metalloproteinases MMP-2 and MMP-9 is associated to the presence of androgen receptor in epithelial ovarian tumors

(2020) Flavia Morales-Vásquez et al.   Journal of Ovarian Research

N-{2-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]ethyl}-3-methoxybenzamide: design, synthesis, crystal structure, antiproliferative activity, DFT, Hirshfeld surface analysis and molecular docking study

(2020) Pei Huang et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Green synthesis of novel carbohydrate polymer chitosan oligosaccharide grafted on d-glucose derivative as bio-based corrosion inhibitor

(2020) M. Rbaa et al.   JOURNAL OF MOLECULAR LIQUIDS

Why and When Is Electrophilicity Minimized? New Theorems and Guiding Rules

(2020) László von Szentpály et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Synthetic biology 2020–2030: six commercially-available products that are changing our world

(2020) Christopher A. Voigt   Nature Communications

Ovarian Cancer: An Integrated Review

(2019) Christine Stewart et al.   Seminars in Oncology Nursing

SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules

(2019) Antoine Daina et al.   NUCLEIC ACIDS RESEARCH

Understanding the variability of the S1′ pocket to improve matrix metalloproteinase inhibitor selectivity profiles

(2019) Aleix Gimeno et al.   DRUG DISCOVERY TODAY

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

Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m -xylene

(2018) G. Venkatesh et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, characterization and computational studies of semicarbazide derivative

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

MolProbity: More and better reference data for improved all-atom structure validation

(2017) Christopher J. Williams et al.   PROTEIN SCIENCE

Malignant extracellular vesicles carrying MMP1 mRNA facilitate peritoneal dissemination in ovarian cancer

(2017) Akira Yokoi et al.   Nature Communications

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

Selective non-zinc binding MMP-2 inhibitors: Novel benzamide Ilomastat analogs with anti-tumor metastasis

(2016) Jiao Song et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The “Cyclopropyl Fragment” is a Versatile Player that Frequently Appears in Preclinical/Clinical Drug Molecules

(2016) Tanaji T. Talele   JOURNAL OF 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

Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions

(2016) Ranajit Saha et al.   MOLECULES

Ovarian cancer

(2016) Ursula A. Matulonis et al.   Nature Reviews Disease Primers

Discovery of 4-benzoylamino-N-(prop-2-yn-1-yl)benzamides as novel microRNA-21 inhibitors

(2015) Cong-shan Jiang et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Ni(II) and Zn(II) complexes of 2-((thiophen-2-ylmethylene)amino)benzamide: Synthesis, spectroscopic characterization, thermal, DFT and anticancer activities

(2015) Prateek Tyagi et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

“Platinum resistant” ovarian cancer: What is it, who to treat and how to measure benefit?

(2014) Alison Davis et al.   GYNECOLOGIC ONCOLOGY

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

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

Extracellular Matrix Proteins Expression Profiling in Chemoresistant Variants of the A2780 Ovarian Cancer Cell Line

(2014) Radosław Januchowski et al.   Biomed Research International

MMP-2 functions as an early response protein in ovarian cancer metastasis

(2011) Hilary A. Kenny et al.   CELL CYCLE

A Graphical Journey of Innovative Organic Architectures That Have Improved Our Lives

(2010) Nicholas A. McGrath et al.   JOURNAL OF CHEMICAL EDUCATION

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study

(2009) Roberto Improta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of Immunohistochemical Overexpression of Matrix Metalloproteinases MMP-2 and MMP-11 in the Prognosis of Death by Ovarian Cancer

(2008) Martine Périgny et al.   AMERICAN JOURNAL OF CLINICAL PATHOLOGY

Immunohistochemical analysis of possible chemoresistance markers identified by micro-arrays on serous ovarian carcinomas

(2008) Bernard Têtu et al.   MODERN PATHOLOGY

Targeting a metalloprotease-PAR1 signaling system with cell-penetrating pepducins inhibits angiogenesis, ascites, and progression of ovarian cancer

(2008) A. Agarwal et al.   MOLECULAR CANCER THERAPEUTICS