http://nopr.niscpr.res.in/handle/123456789/60292 Sun, 11 Oct 2026 14:01:20 GMT 2026-10-11T14:01:20Z http://nopr.niscpr.res.in/handle/123456789/60304 Title: Synthesis of ethyl 2-((4-phenyl-1H-1,2,3-triazol-1-yl)methyl)-4H/2H-chromene- 3-carboxylates by cycloaddition of ethyl 2-(azidomethyl)-4H-chromene-3- carboxylates with alkynes Authors: Mudulkar, Sairam; Kolla, Sai Teja; Bhimapaka, China Raju Abstract: The cycloaddition reaction of ethyl 2-(azidomethyl)-4H-chromene-3-carboxylates with phenylacetylene/ 4-fluorophenylacetylene have provided a mixture of 2H- and 4H-triazolylchromene-3-carboxylates. 4-Methoxyphenylacetylene, 3-methylphenylacetylene and acetylenedicarboxylates have provided exclusively 2H-triazolylchromene-3-carboxylates. Interestingly, prop-2-yn-1-ol and ethyl propiolate have provided exclusively 4H-triazolylchromene-3-carboxylates. Page(s): 809-815 Mon, 01 Aug 2022 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/60304 2022-08-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/60303 Title: Synthesis and antimicrobial activity of 2-((4-(1H-benzo[d]imidazol-2-yl)-6- (2-ethylcyclopentyl) pyrimidin-2-yl)thio)-N-methylacetamide Authors: Ch, Sunitha; G, Brahmeshwari Abstract: It has been possible to synthesise a brand new series of 2-((4-(1H-benzo[d]imidazol-2-yl)-6- (2-ethylcyclopentyl)pyrimidin-2-yl)thio)-N-methyl acetamide 4a-h. The reaction of 1-(1H-benzimidazol-2-yl)ethanone with 2-ethylcyclopentane carbaldehyde with ethanol and KOH yields (E)-1-(1H-benzo[d]imidazol-2-yl)-3- (2-ethylcyclopentyl)prop-2-en-1-one 1a-c. All compounds have been shown to have antimicrobial action via pharmacological study and are listed here. Chloramphenicol and Amphotericin B, two conventional antibiotics, have been compared to the antibacterial and antifungal properties of the synthetic compounds. It has been discovered that Schlenter products had spectroscopic properties worth investigating. Page(s): 816-822 Mon, 01 Aug 2022 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/60303 2022-08-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/60302 Title: DFT quantum chemical calculations (Fukui functions, NLO, TDOS, OPDOS, DNA/ECT) on 4-(dec-2yn-1-yloxy)phthalonitrile Authors: Uzun, Serap Abstract: In this study, structural and electronic properties of 4-(dec-2yn-1-yloxy)phthalonitrile are analyzed theoretically. The optimized structure in the gas phase of the title compound is achieved by density functional theory method with the B3LYP hybrid functional using 6-31G (d,p) basis set. Then, IR, 1H-NMR, 13C-NMR spectroscopic properties of the title molecule are calculated and compared with the corresponding experimentally ones. Besides these, the molecular electrostatic potential surface, frontier molecular orbitals, chemical activity, Fukui function analysis, nonlinear optical properties (NLO) in different solvent environments, total, partial and overlap population density of state diagrams are derived. Finally, the interactions between the title molecule with adenine, cytosine, thymine and guanine which are DNA bases are investigated by using the electrophilicity-based charge transfer method and charge transfer. According to NLO calculations, the value of the first hyperpolarizability of the title compound in the gas phase is found nearly twenty two times more than that of urea. Page(s): 823-830 Mon, 01 Aug 2022 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/60302 2022-08-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/60301 Title: Expeditious synthesis of isolated steroids-fluorine prodrugs, their single crystal X-ray crystallography, DFT studies and mathematical modeling Authors: Sethi, Arun; Amandeep; Singh, Ranvijay Pratap; Pathak, Rachana; Prakash, Rohit; Sharma, Sonia; Kant, Rajni Abstract: In the present research article, we have synthesized novel steroidal-fluorine prodrugs using cholesterol (1), stigmasterol (4) and hydrocortisone acetate (7) isolated from the flowers of Allamanda violacea. These isolated compounds were converted into their fluorinated prodrugs Cholest-5-en-3β-yl-2-fluoro-benzoate (2), Cholest-5-en-3β-yl- 4-fluoro-benzoate (3), 24α-ethylcholest-5, 22E-dien-3β-yl-2-fluoro benzoate (5), 24α-ethylcholest-5, 22E-dien-3β-yl-4- fluoro benzoate (6), 11, 17-dihydroxy-21-(2-fluoro benzoyloxy)-pregn-4-en-3, 20-dione (8) and 11, 17-dihydroxy-21- (4-fluoro benzoyloxy)-pregn-4-en-3, 20-dione (9). We also synthesized fluorinated prodrugs 25R-spirost-5-en-3β-yl-2- fluoro-benzoate (11) and 25R-spirost-5-en-3β-yl-4-fluoro-benzoate (12) from diosgenin (10) a steroidal sapogenin. The structure and stereochemistry of 25R-spirost-5-en-3β-yl-4-fluoro-benzoate (12) was confirmed with help of single crystal X-ray crystallography. The characterizations of compounds have been carried out with the help of 1H, 13C NMR, FT-IR spectroscopy and mass spectrometry. Density functional theory (DFT) with 6-31G (d, p) basis set and B3LYP functional has been used for the quantum chemical calculations. Global reactivity descriptors have also been calculated to find the electrophilicity and nucleophilicity of a molecule. Dipole moment, polarizability and first static hyperpolarizability have been calculated to get NLO properties of synthesized prodrugs. Lastly a nonlinear mathematical model has been proposed and analyzed to study the effect of catalysts on these reactions. Local and global stability analysis of the mathematical model along with the persistence of the system is checked using theory of nonlinear ordinary differential equations. Page(s): 831-841 Mon, 01 Aug 2022 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/60301 2022-08-01T00:00:00Z