Showing results 49 to 68 of 72
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| Issue Date | Title | Author(s) |
| 5-Dec-2018 | Synthesis of 5-(5-methyl-benzofuran-3-ylmethyl)-3H- [1, 3, 4] oxadiazole-2-thione and investigation of its spectroscopic, reactivity, optoelectronic and drug likeness properties by combined computational and experimental approach | Hiremath S.; Suvitha A.; Patil N.; Hiremath C.; Khemalapure S.; Pattanayak S.; Negalurmath V.; Obelannavar K.; Armaković, Stevan; Armaković, Stevan |
| 15-Dec-2018 | Synthesis, characterization and computational studies of semicarbazide derivative | Muthukkumar M.; Bhuvaneswari T.; Venkatesh G.; Kamal C.; Vennila P.; Armaković, Stevan; Armaković, Stevan; Sheena Mary Y.; Yohannan Panicker C. |
| 5-Feb-2018 | Synthesis, characterization and computational study of the newly synthetized sulfonamide molecule | Murthy P.; Suneetha V.; Armaković, Stevan; Armaković, Stevan; Suchetan P.; Giri L.; Rao R. |
| 5-Jan-2019 | Synthesis, conformational, characterization and reactivity study of 1,7-bis(4-bromophenyl)heptane-1,7-dione | Murthy P.; Suneetha V.; Smitha M.; Mary Y.; Armaković, Stevan; Armaković, Stevan; Rao R.; Suchetan P.; Al-Saadi A.; Pavithran R. |
| 15-Sep-2017 | Synthesis, crystal structure analysis, molecular docking studies and density functional theory predictions of the local reactive properties and degradation properties of a novel halochalcone | Arshad S.; Pillai R.; Zainuri D.; Khalib N.; Razak I.; Armaković, Stevan; Armaković, Stevan |
| 15-Apr-2017 | Synthesis, crystal structure analysis, spectral investigations, DFT computations and molecular dynamics and docking study of 4-benzyl-5-oxomorpholine-3-carbamide, a potential bioactive agent | Murthy P.; Sheena Mary Y.; Shyma Mary Y.; Panicker C.; Suneetha V.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C.; Suchetan P. |
| 5-May-2017 | Synthesis, crystal structure, Hirshfeld surface analysis, spectroscopic characterization, reactivity study by DFT and MD approaches and molecular docking study of a novel chalcone derivative | Arshad S.; Pillai R.; Zainuri D.; Khalib N.; Razak I.; Armaković, Stevan; Armaković, Stevan; Panicker C.; Van Alsenoy C. |
| 15-Mar-2018 | Synthesis, spectroscopic analyses (FT-IR and NMR), vibrational study, chemical reactivity and molecular docking study and anti-tubercular activity of condensed oxadiazole and pyrazine derivatives | El-Azab A.; Mary Y.; Abdel-Aziz A.; Miniyar P.; Armaković, Stevan; Armaković, Stevan |
| 15-Jul-2018 | Synthesis, spectroscopic analyses, chemical reactivity and molecular docking study and anti-tubercular activity of pyrazine and condensed oxadiazole derivatives | Al-Tamimi A.; Mary Y.; Miniyar P.; Al-Wahaibi L.; El-Emam A.; Armaković, Stevan; Armaković, Stevan |
| 5-Feb-2019 | Synthesis, spectroscopic characterization, reactive properties by DFT calculations, molecular dynamics simulations and biological evaluation of Schiff bases tethered 1,2,4-triazole and pyrazole rings | Pillai R.; Karrouchi K.; Fettach S.; Armaković, Stevan; Armaković, Stevan; Brik Y.; Taoufik J.; Radi S.; El Abbes Faouzi M.; Ansar M. |
| 15-Dec-2017 | Synthesis, theoretical studies and molecular docking of a novel chlorinated tetracyclic: (Z/E)-3-(1,8-dichloro-9,10-dihydro-9,10-ethanoanthracen-11-yl)acrylaldehyde | Sultan M.; Almansour A.; Pillai R.; Kumar R.; Arumugam N.; Armaković, Stevan; Armaković, Stevan; Soliman S. |
| 5-Apr-2017 | Synthesis, vibrational spectroscopic investigations, molecular docking, antibacterial studies and molecular dynamics study of 5-[(4-nitrophenyl)acetamido]-2-(4-tert-butylphenyl)benzoxazole | Sheena Mary Y.; Al-Shehri M.; Jalaja K.; Al-Omary F.; El-Emam A.; Yohannan Panicker C.; Armaković, Stevan; Armaković, Stevan; Temiz-Arpaci O.; Van Alsenoy C. |
| 15-Jan-2017 | Synthesis, XRD crystal structure, spectroscopic characterization (FT-IR, <sup>1</sup>H and <sup>13</sup>C NMR), DFT studies, chemical reactivity and bond dissociation energy studies using molecular dynamics simulations and evaluation of antimicrobial and antioxidant activities of a novel chalcone derivative, (E)-1-(4-bromophenyl)-3-(4-iodophenyl)prop-2-en-1-one | Zainuri D.; Arshad S.; Khalib N.; Razak I.; Pillai R.; Sulaiman S.; Hashim N.; Ooi K.; Armaković, Stevan; Armaković, Stevan; Panicker C.; Van Alsenoy C. |
| 5-Jun-2017 | Synthesis, XRD crystal structure, spectroscopic characterization, local reactive properties using DFT and molecular dynamics simulations and molecular docking study of (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one | Arshad S.; Raveendran Pillai R.; Zainuri D.; Khalib N.; Razak I.; Armaković, Stevan; Armaković, Stevan; Renjith R.; Panicker C.; Van Alsenoy C. |
| 15-Nov-2017 | Synthesis, XRD single crystal structure analysis, vibrational spectral analysis, molecular dynamics and molecular docking studies of 2-(3-methoxy-4-hydroxyphenyl) benzothiazole | Sarau Devi A.; Aswathy V.; Sheena Mary Y.; Yohannan Panicker C.; Armaković, Stevan; Armaković, Stevan; Ravindran R.; Van Alsenoy C. |
| 1-Jan-2017 | Theoretical investigation on the reactivity and photophysical properties of cobalt(II) and manganese(II) complexes constructed using Schiff base ligands based on ALIE and TDDFT calculations | Prasad K.; Pillai R.; Armaković, Stevan; Armaković, Stevan |
| 1-Jan-2019 | Theoretical Studies on the Structure and Various Physico-Chemical and Biological Properties of a Terphenyl Derivative with Immense Anti-Protozoan Activity | Mary Y.; Mary Y.; Thomas R.; Narayana B.; Samshuddin S.; Sarojini B.; Armaković, Stevan; Armaković, Stevan; Pillai G. |
| 5-Jun-2017 | Towards the new heterocycle based molecule: Synthesis, characterization and reactivity study | Murthy P.; Sheena Mary Y.; Suneetha V.; Panicker C.; Armaković, Stevan; Armaković, Stevan; Giri L.; Suchetan P.; Van Alsenoy C. |
| 5-Dec-2018 | Two novel imidazole derivatives – Combined experimental and computational study | Smitha M.; Mary Y.; Hossain M.; Resmi K.; Armaković, Stevan; Armaković, Stevan; Pavithran R.; Nanda A.; Van Alsenoy C. |
| 15-Apr-2018 | Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study | Hossain M.; Thomas R.; Mary Y.; K.S.Resmi; Armaković, Stevan; Armaković, Stevan; Nanda A.; Vijayakumar G.; Alsenoy C. |