The role of NQO1 in ovarian cancer

G Tossetta, S Fantone, G Goteri, SR Giannubilo… - International journal of …, 2023 - mdpi.com
Ovarian cancer is one of the most dangerous gynecologic malignancies showing a high
fatality rate because of late diagnosis and relapse occurrence due to chemoresistance …

Synthesis, characterization, pharmacological screening, molecular docking, DFT, MESP, ADMET studies of transition metal (II) chelates of bidentate schiff base ligand

N Dawar, J Devi, B Kumar, A Dubey - Inorganic Chemistry Communications, 2023 - Elsevier
The death causing infectious diseases are increased very rapidly, therefore, to find out a
significant agent for these ailments, a family of four transition metal complexes were …

The power of molecular dynamics simulations and their applications to discover cysteine protease inhibitors

IJ dos Santos Nascimento… - Mini Reviews in …, 2024 - benthamdirect.com
A large family of enzymes with the function of hydrolyzing peptide bonds, called peptidases
or cysteine proteases (CPs), are divided into three categories according to the peptide chain …

Exploration of morpholine-thiophene hybrid thiosemicarbazones for the treatment of ureolytic bacterial infections via targeting urease enzyme: Synthesis, biochemical …

R Munir, S Zaib, M Zia-ur-Rehman, H Javed… - Frontiers in …, 2024 - frontiersin.org
An important component of the pathogenicity of potentially pathogenic bacteria in humans is
the urease enzyme. In order to avoid the detrimental impact of ureolytic bacterial infections …

Experimental and theoretical quantum chemical studies of 2-(2-acetamidophenyl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide and its copper(II) complex: molecular …

DS El-Sayed, L Sinha, AA Soayed - BMC chemistry, 2024 - Springer
Abstract Newly synthesized ligand 2-(2-acetamidophenyl)-2-oxo-N-(pyridin-2-ylmethyl)
acetamide and its copper (II) complex were characterized by elemental analyses, FT-IR, UV …

[PDF][PDF] Investigation of the new inhibitors by modified derivatives of pinocembrin for the treatment of monkeypox and marburg virus with different computational …

S Akash, MR Islam, MM Rahman… - … . res. appl. Chem, 2023 - biointerfaceresearch.com
The widespread occurrence of Monkeypox and Marburg virus fatalities all over the globe
has prompted biologists, pharmacologists, chemists, and pharmacists to develop potent …

Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

A Katbashev, M Stahn, T Rose, V Alizadeh… - The Journal of …, 2024 - ACS Publications
The extended tight binding (xTB) family of methods opened many new possibilities in the
field of computational chemistry. Within just 5 years, the GFN2-xTB parametrization for all …

Novel Benzimidazole–Oxadiazole Derivatives as Anticancer Agents with VEGFR2 Inhibitory Activity: Design, Synthesis, In Vitro Anticancer Evaluation, and In Silico …

UA Çevik, I Celik, S Görgülü, ZD Şahin İnan… - ACS …, 2025 - ACS Publications
The aim of this research is the synthesis of benzimidazole-1, 3, 4-oxadiazole derivatives that
could be potential anticancer leads inhibiting VEGFR2. The compounds were evaluated for …

[HTML][HTML] Synthesis, characterization, biological activity, and modelling protein docking of divalent, trivalent, and tetravalent metal ion complexes of new azo dye ligand …

AM Taher, HAK Kyhoiesh, AS Waheeb, KJ Al-Adilee… - Results in …, 2024 - Elsevier
Abstract The ligand 2-[2′-(benzimidazole) azo]-4, 6-dimethyl benzoic acid (BADMB) was
employed to create coordination complexes with Pd (II), Co (III), and Pt (IV) ions. A variety of …

In-Silico Analysis of Benzo-Selenadiazole Hybrids: Reactivity and Anticancer Potential Assessed Through DFT, Molecular Dynamics, Molecular Docking, and ADMET

M Enneiymy, HA Mohammad-Salim… - Polycyclic Aromatic …, 2025 - Taylor & Francis
Fighting cancer is challenging, but targeting apoptosis pathways offers hope. Caspases 3
and 7 cleave substrates, leading to key features like phosphatidylserine exposure, nuclear …