@article{ibeanu_ezeokonkwo_onoabedje_eze_godwin-nwakwasi_okoro_2023, title={SYNTHESIS, ANTIMICROBIAL AND COMPUTATIONAL STUDIES OF NEW BRANCHED AZAPHENOTHIAZINONES DERIVATIVES}, volume={17}, ISSN={["1996-4196"]}, DOI={10.23939/chcht17.04.786}, abstractNote={In a continued search for new medicinally active nonlinear phenothiazines, novel angular chloroazaphenothiazinone derivatives have been synthesized via transition metal-catalyzed cross-coupling reactions. The structural elucidation of the synthesized compounds was established by a combined spectroscopic and elemental analysis. The synthesized compounds were tested for their antimicrobial activity against Bacillus subtilis, Staphylococcus aureus, Enterococusfaecalis, Escherichia coli, Candida albican,and Aspergillus niger isolates by the convectional agar-well dilution method and compounds 5c and 8cdisclosed excellent in vitro activity against some of the tested microorganisms. In silico,the study showed that the synthesized compounds possessed promising physichemical properties and fit well in the active site of a Biotin-Protein Ligase (BPL) forming essential hydrogen bonding and hydrophobic interactions.}, number={4}, journal={CHEMISTRY & CHEMICAL TECHNOLOGY}, author={Ibeanu, Fidelia N. and Ezeokonkwo, Mercy A. and Onoabedje, Efeturi A. and Eze, Cosmas C. and Godwin-Nwakwasi, Evelyn U. and Okoro, Uchechukwu C.}, year={2023}, pages={786–795} }
 @article{ugwu_eze_ezeorah_rhyman_ramasami_tania_eze_uzoewulu_ogboo_okpareke_2023, title={Synthesis, Structure, Hirshfeld Surface Analysis, Non-Covalent Interaction, and In Silico Studies of 4-Hydroxy-1-[(4-Nitrophenyl) Sulfonyl]Pyrrolidine-2-Carboxyllic Acid}, ISSN={["1572-8854"]}, DOI={10.1007/s10870-023-00978-0}, abstractNote={The new compound 4-hydroxy-1-[(4-nitrophenyl)sulfonyl]pyrrolidine-2-carboxyllic acid was obtained by the reaction of 4-hydroxyproline with 4-nitrobenzenesulfonyl chloride. The compound was characterized using single crystal X-ray diffraction studies. Spectroscopic methods including NMR, FTIR, ES-MS, and UV were employed for further structural analysis of the synthesized compound. The title compound was found to have crystallized in an orthorhombic crystal system with space group P212121. The S1-N1 bond length of 1.628 (2) Å was a strong indication of the formation of the title compound. The absence of characteristic downfield 1H NMR peak of pyrrolidine ring and the presence of S–N stretching vibration at 857.82 cm−1 on the FTIR are strong indications for the formation of the sulfonamide. The experimental study was complemented with computations at the B3LYP/6-311G + + (d,p) level of theory to gain more understanding of interactions in the compound at the molecular level. Noncovalent interaction, Hirsfeld surface analysis and interaction energy calculations were employed in the analysis of the supramolecular architecture of the compound. Predicted ADMET parameters, awarded suitable bioavailability credentials, while the molecular docking study indicated that the compound enchants promising inhibition prospects against dihydropteroate synthase, DNA topoisomerase, and SARS-CoV-2 spike. Herein we present the solid state structure, noncovalent interaction and spectroscopic analysis of a prospective bioactive compound 4-hydroxy-1-[(4-nitrophenyl)sulphonyl]pyrrolidine-2-carboxyllic acid.}, journal={JOURNAL OF CHEMICAL CRYSTALLOGRAPHY}, author={Ugwu, David Izuchukwu and Eze, Florence Uchenna and Ezeorah, Chigozie Julius and Rhyman, Lydia and Ramasami, Ponnadurai and Tania, Groutso and Eze, Cosmas Chinweike and Uzoewulu, Chiamaka Peace and Ogboo, Blessing Chinweotito and Okpareke, Obinna Chibueze}, year={2023}, month={Mar} }