http://nopr.niscpr.res.in/handle/123456789/64067 Fri, 09 Oct 2026 18:32:55 GMT 2026-10-09T18:32:55Z http://nopr.niscpr.res.in/handle/123456789/64079 Title: Some pyridyl moiety based metal complexes (viz., Mn+2, Co+2 and Zn+2) as potential anticancer agents and DNA nucleobase interaction: A DFT approach Authors: Ahmed, Benzir; Barukial, Pratyashee; Singha, Basanta; Bora Sinha, Upasana; Bezbaruah, Bipul Abstract: Many experimental evidences reveal that a new set of complexes involving transition metals (viz., Mn+2, Co+2 and Zn+2) with pyridyl moiety ligands are being investigated as potential anticancer agents due to their intense ability to follow intercalation mechanisms with DNA nucleobases. Although, the interaction mechanism between anticancer agent-DNA nucleobase itself is quite complicated to understand by using conventional techniques; but some computational methods may still be very helpful for analyzing the proper binding mode of interaction. Hence, exploring the favoured interaction sites within an anticancer agent and finding its donor-acceptor ability is really a challenging task. Moreover, for any drug- DNA receptor complex; there must be few changes in their electron charge density, structure of the molecule, chemical reactivity parameters, etc. DFT is one of the best known and most affordable methods for investigating such exploration in metal complexed anticancer agents. Herein, we have described an attempt to investigate the interaction mechanism of some pyridyl moiety based Mn+2, Co+2 and Zn+2 metal complexes as potential intercalating anticancer agents by using computational techniques. Page(s): 543-556 Sat, 01 Jun 2024 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/64079 2024-06-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/64078 Title: Ultrasound assisted synthesis, molecular docking and antimicrobial activities of some aryl sulfonamides Authors: Nalini, S; Divya, J; Gayathri, P; Muthuvel, I; Thirunarayanan, G; Manikandan, V; Usha, V Abstract: A series of aryl sulfonamides have been synthesised with more than 70% yield using ultrasound assisted condensation of aryl sulfonyl chloride and aryl amines in the presence of ferric chloride-bentonite in ethanol medium. The synthesised sulfonamides have been characterized from their physical constants, infrared and NMR spectroscopic data. In this synthetic method, the effect of catalyst and solvents on the yields have been studied. The molecular docking analysis of these sulfonamides have been investigated by finding protein-ligand interaction and binding affinities. Antimicrobial activities of these sulfonamides have been studied against selected microbes. Page(s): 557-571 Sat, 01 Jun 2024 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/64078 2024-06-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/64077 Title: Synthesis and physiochemical investigations of imidazolium 4-hydroxybenzoate (I4HB) for nonlinear optical applications Authors: Shobhana, E; Babu, B; Kannan, R; Thirumurugan, R Abstract: The slow evaporation approach has been used to produce and develop imidazolium 4-hydroxybenzoate (I4HB), a novel organic proton-transfer chemical substance. Through single-crystal X-ray diffraction, detailed study shows a monoclinic crystal structure with the centrosymmetric space group P21/n. Vibrational modes have been investigated using FT-IR and FT-Raman spectroscopy. The chemical structure of the molecule has been thoroughly validated using 1H and 13C NMR analysis. UV-Vis-NIR absorption spectra have been used to investigate electronic transitions. Thermal parameters such as a melting point of 215°C and breakdown phases have been investigated using TG-DTA analysis. Third-order nonlinearity has also been confirmed using Z-scan analysis. Page(s): 572-578 Sat, 01 Jun 2024 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/64077 2024-06-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/64076 Title: Studying synthesis of a chelate-forming sorbent based on urea-formaldehyde and diphenylcarbazone Authors: Gafurjanovna, Yulchieva Marguba; Khudoynazarovich, Turaev Khayit; Ugli, Nomozov Abror Karim; Ergashevna, Tovoshareva Iroda Abstract: In this research work, the synthesis of a new type of chelating sorbent based on the cross-polycondensation reaction of urea, and formaldehyde with diphenylcarbazone in an alkaline medium and the study of its various properties have been studied. When the effect of temperature on the synthesis of this new chelating sorbent has been studied, the optimal temperature is 90°C, the duration of time is 1.5-2 h, and the molar ratio of the starting materials is respectively: urea, formaldehyde (2:5) and diphenylcarbazone. It is obtained in 0.1:0.2:0.3 mol ratios. The static exchange capacity of the chelating sorbent is 4.3 mg/eq. for 0.1 N NaOH solution. In addition, the sorption levels of ions such as Cu(II), Zn(II), and Ni(II) have also been determined. The influence of the environment on the sorption process of this synthesized chelating sorbent with Cu(II) ions has been observed. The structure of the newly synthesized sorbent and the sorption of Zn (II) and Cu (II) ions in the solution with the help of the sorbent have been studied, and the formation of complex compounds in the sorbent phase is based on the change of vibration frequencies according to the results of IR-spectrum analysis. The IR results confirm that this sorbent contains OH groups, primary amides (attached melamine ring), and R-O-H group. The surface morphology of this sorbent has been studied by SEM analysis. The Langmuir and Freundlich isotherms of the sorption process of the chelating sorbent for Cu (II) ions have been studied and analyzed. The obtained results also confirm that the possibility of using KF-DK as a sorbent for the sorption of d-metals from metallurgical wastewater. Page(s): 579-585 Sat, 01 Jun 2024 00:00:00 GMT http://nopr.niscpr.res.in/handle/123456789/64076 2024-06-01T00:00:00Z