Browsing by Author "Suman Gill"

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Designing symmetrically folded scaffolds of pyridazinone and triazinone derivatives linked via N,N-diethyl-4-nitro-benzenesulfonamide to explore luminescent materials
(Royal Society of Chemistry, 2025) Vipin Kumar; Krishanu Bandyopadhyay; Manisha Nidhar; Vishal Prasad Sharma; Priyanka Yadav; Suman Gill; Priyanka K. Sonker; Abhineet Verma; Satyen Saha; Ashish Kumar Tewari
The study investigates π⋯π interaction in an aromatic-heteroaromatic folded scaffold as well as (NO)π⋯π(arene) and O⋯π(arene) of pyridazinone and 1,2,4-triazinone and their implication for the design of luminescent materials. The research is focused on elucidating the materials' emission spectra and specifically emphasizing the donor-accepter stacking phenomena in the synthesized compounds by altering heteroaromatic units. The studies enlightened the effect of the methoxy group on emission spectra obtained by flipping the DPM molecule in the liquid and solid phases. Results highlight the importance of intramolecular and intermolecular interactions in determining the optical and electrical properties of organic materials. The full spectral profile and quantum yield (φ) of all compounds were examined in the liquid state. Crystallographic data for compounds DP, DT, DPM, and DTM are presented, highlighting the distinct conformers and stacking strength and affirming the stability of crystal geometry. Furthermore, theoretical studies established the correlation between molecular structure and the absorption spectra of molecules. © 2025 The Royal Society of Chemistry.
Ultrasound-assisted ring opening of epoxides in HFIP: THF: Synthesis, characterization, computational studies and molecular docking of novel 2‑hydroxy dithiocarbamates
(Elsevier B.V., 2024) Vishal Prasad Sharma; Manisha Nidhar; Muhammad Sheraj; Vipin Kumar; Priyanka Sonker; Amit Patel; Suman Gill; Sooraj Sura; Ashish Kumar Tewari
Under the influence of ultrasonic irradiation, pyridazinone, triazinone, or phthalimide containing 2‑hydroxy dithiocarbamates, a biologically relevant novel organo-sulfur compound, was synthesized. Detailed characterization, computational, and molecular docking studies are being investigated. Molecular interactions were studied using 3D Hirshfeld surfaces and corresponding 2D fingerprint plots. Theoretical (DFT) studies on the molecular structure, HOMO, LUMO, and quantum chemical descriptors were performed at the B3LYP/6–311++G(d,p) level of theory. At the same time, the interaction energy was computed using the B3LYP/6–31G(d,p) level of theory. The FMO study revealed that molecules 4a and 4p in the gas phase have 3.545 eV and 3.263 eV HOMO-LUMO energy gaps, respectively, and they are hence kinetically stable. Quantum chemical calculations confirm the electrophilic character of compounds 4a and 4p, as the molecule is stable and highly electrophilic. The interactions of 2‑hydroxy dithiocarbamate derivatives (4a-4t) with the ligand-binding site of the target COX-2 (cyclooxygenase-2) enzyme were investigated using in-silico molecular docking experiments. Compared to the standard medicine celecoxib, the results showed that most synthesized derivatives had better glide scores and interaction. The docking study of all the synthesized compounds revealed that compounds 4a, 4e, and 4o interact well with the COX-2 enzyme as anti-inflammatory drugs. Molecular dynamic simulation was utilized to validate the docking study and explore the stable binding site and interaction of compound 4o, which is the most potent. The findings indicated that compound 4o exhibited better stability and interaction when compared to the reference drug. © 2024 Elsevier B.V.