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Vol 11, No 4 (2020): December 2020 Regiospecific substitution of the β-vinylic sp2 carbon of cyclohexenones bearing the α-chloro- and β-tosylate-groups: Single crystal XRD/Hirshfeld surface/in-silico studies of three representative compounds Abstract  PDF
Arkalgud Satyanarayana Jeevan Chakravart, Suresh Hari Prasad
 
Vol 8, No 1 (2017): March 2017 ZnBr2-SiO2 catalyzed green synthesis of tetrazoles: Molecular docking and antioxidant activity studies Abstract  PDF
Chenna Krishna Reddy Reddivari, Subba Rao Devineni, Jyothi Kumar Malaka Venkateshwarulu, Vijaya Bhaskar Baki, Appa Rao Chippada, Rajendra Wudayagiri, Rami Reddy Yallala Venkata, Naga Raju Chamarthi
 
Vol 11, No 2 (2020): June 2020 Rationale design and synthesis of some novel imidazole linked thiazolidinone hybrid molecules as DNA minor groove binders Abstract  PDF
Javeed Ahmad War, Santosh Kumar Srivastava
 
Vol 3, No 3 (2012): September 2012 Synthesis, characterization and molecular docking studies of novel S-substituted phenacyl-1,3,4-thiadiazole-thiol derivatives as antimicrobial agents Abstract  PDF
Shashidhar Kerur, Kallanagouda Alagawadi, Hailiang Zhu, Fakkirappa Manvi
 
Vol 7, No 4 (2016): December 2016 Synthesis, characterization, anticancer activity, optical spectroscopic and docking studies of novel thiophene-2-carboxaldehyde derivatives Abstract  PDF
Mohamed Ahadu Shareef, Mohamed Musthafa, Devadasan Velmurugan, Subramani Karthikeyan, Singaravelu Ganesan, Syed Ali Padusha, Saiyad Musthafa, Jamal Mohamed
 
Vol 11, No 1 (2020): March 2020 Theoretical investigation of a few selected compounds as potent anti-tubercular agents and molecular docking evaluation: A multi-linear regression approach Abstract  PDF
Shola Elijah Adeniji, Abdulwahab Isiaka, Kalen Ephraim Audu, Olajumoke Bosede Adalumo
 
Vol 7, No 4 (2016): December 2016 Spectroscopic properties, anti-colon cancer, antimicrobial and molecular docking studies of silver(I), manganese(II), cobalt(II) and nickel(II) complexes for 2-amino-4-phenylthiazole derivative Abstract  PDF
Sami Abdullah Al-Harbi, Mahmoud Sayed Bashandy, Hammed Mohammed Al-Saidi, Adel Abbas Ahmed Emara, Shimaa Mohamed Abd El-Gilil
 
Vol 10, No 1 (2019): March 2019 QSAR and molecular docking studies on 4-quinoline carboxylic acid derivatives as inhibition of vesicular stomatitis virus replication Abstract  PDF
Tawassl Tajelsir Hassan Hajalsiddig, Ahmed Elsadig Mohammed Saeed
 
Vol 7, No 3 (2016): September 2016 Design, synthesis and molecular docking studies of some morpholine linked thiazolidinone hybrid molecules Abstract  PDF
Javeed Ahmad War, Santosh Kumar Srivastava, Savitri Devi Srivastava
 
Vol 10, No 4 (2019): December 2019 Synthesis, antibacterial activity and docking studies of chloroacetamide derivatives Abstract  PDF
Shahzad Murtaza, Ataf Ali Altaf, Muhammad Hamayun, Kiran Iftikhar, Muhammad Nawaz Tahir, Javaria Tariq, Khadija Faiz
 
Vol 9, No 3 (2018): September 2018 QSAR and docking studies of α,β-unsaturated carbonyl compounds against human breast adenocarcinoma cell line MCF-7 Abstract  PDF
Maysoon Mohammed Almahdi, Ahmed Elsadig Mohamed Saeed, Nadia Hanafy Metwally
 
Vol 11, No 3 (2020): September 2020 In silico evaluation and docking studies of pyrazole analogs as potential autophagy modulators against pancreatic cancer cell line MIA PaCa-2 Abstract  PDF
Hiba Hashim Mahgoub Mohamed, Amna Bint Wahab Elrashid Mohammed Hussien, Ahmed Elsadig Mohammed Saeed
 
Vol 6, No 4 (2015): December 2015 5H-Dibenz[b,f]azepine based pyrazole sulphonamides: A privileged platform for probing the antimicrobial and antioxidative properties Abstract  PDF
Honnaiah Vijay Kumar, Prasanth Kumar, Javarappa Rangaswamy, Kirugunda Udayakumar Sindhu, Nagaraja Naik
 
Vol 12, No 3 (2021): September 2021 Nitroisatin dithiocarbazate: Synthesis, structural characterization, DFT, and docking studies Abstract  PDF
Pedro Henrique do Nascimento Pereira, Jackelinne Camargo Lima, Victor Marcelo Deflon, Geoffroy Roger Pointer Malpass, Ronaldo Junio de Oliveira, Pedro Ivo da Silva Maia
 
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 3 (2021): September 2021 N'-(Pyridin-3-ylmethylene)benzenesulfonohydrazide: Crystal structure, DFT, Hirshfeld surface and in silico anticancer studies Abstract  PDF
Ifeyinwa Stella Ozochukwu, Obinna Chibueze Okpareke, David Chukwuma Izuogu, Akachukwu Ibezim, Oguejiofo Theophilus Ujam, Jonnie Niyi Asegbeloyin
 
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