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Vol 5, No 2 (2014): June 2014 Computational study and antimicrobial activity of few Dapsone Schiff base derivatives Abstract  PDF
Wasfi Abood Al-Masoudi, Tamadher Mohammad Al-Tememy, Rafid Hmedan Al-Assadi
 
Vol 11, No 2 (2020): June 2020 In silico screening for the interaction of small molecules with their targets and evaluation of therapeutic efficacy by free online tools Abstract  PDF
Praveen Kumar, Nayak Devappa Satyanarayan, Subba Rao Venkata Madhunapantula, Hulikal Shivashankara Santhosh Kumar, Rajeshwara Achur
 
Vol 6, No 4 (2015): December 2015 Synthesis, antimicrobial activity, computational and modeling studies of some new organotellurium compounds containing azo moities Abstract  PDF
Wasfi Aboud Al-Masoudi, Rafid Hmedan Al-Asadi, Rasha Munther Othman, Najim Aboud Al‐Masoudi
 
Vol 12, No 2 (2021): June 2021 Synthesis, spectral, crystallographic, and computational investigation of a novel molecular hybrid 3-(1-((benzoyloxy)imino)ethyl)-2H-chromen-2-ones Abstract  PDF
Kannan Gokula Krishnan, Venugopal Thanikachalam
 
Vol 5, No 1 (2014): March 2014 Green synthesis, antibacterial activity and computational study of pyrazoline and pyrimidine derivatives from 3-(3,4-dimethoxy-phenyl-1-(2,5-dimethyl-thiophen-3-yl)-propenone Abstract  PDF
Salman Ahmad Khan, Abdullah Mohamed Asiri, Sanjay Kumar, Kamlesh Sharma
 
Vol 11, No 4 (2020): December 2020 Mitigate the cytokine storm due to the severe COVID-19: A computational investigation of possible allosteric inhibitory actions on IL-6R and IL-1R using selected phytochemicals Abstract  PDF
Harindu Rajapaksha, Bingun Tharusha Perera, Jeewani Meepage, Ruwan Tharanga Perera, Chithramala Dissanayake
 
Vol 12, No 2 (2021): June 2021 Synthesis, crystal structure with free radical scavenging activity and theoretical studies of Schiff bases derived from 1-naphthylamine, 2,6-diisopropylaniline, and substituted benzaldehyde Abstract  PDF
Segun Daniel Oladipo, Tunde Lewis Yusuf, Sizwe Joshua Zamisa, Gideon Femi Tolufashe, Kolawole Ayodapo Olofinsan, Zikhona Tywabi-Ngeva, Nonhlangabezo Mabuba
 
Vol 11, No 2 (2020): June 2020 Molecular mechanistic vision on binding interaction of triptan drug, a serotonin (5-HT1) agonist with human serum albumin through multispectral and computational assessments Abstract  PDF
Manjushree Makegowda, Revanasiddappa Hosakere Doddarevanna
 
Vol 6, No 3 (2015): September 2015 Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations Abstract  PDF
Rafid Hmedan Al-Asadi, Bahjat Ali Saeed, Tarik Ali Fahad
 
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