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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 14, No 2 (2023): June 2023 QSAR study of benzofuran and indole derivatives to predict new compounds as histone lysine methyl transferase inhibitors Abstract  PDF
Kaushik Sarkar, Sraboni Ghosh, Rajesh Kumar Das
 
Vol 12, No 2 (2021): June 2021 Molecular docking analysis on the interaction between bovine serum albumin and three commercial fluoroquinolones: Ciprofloxacin, enrofloxacin and pefloxacin Abstract  PDF
Otavio Augusto Chaves, Leonardo Vazquez
 
Vol 13, No 2 (2022): June 2022 Synthesis, X-ray crystal structure, DFT, Hirshfeld surfaces, energy frameworks, and molecular docking analysis of a bicyclic ortho-aminocarbonitrile derivative Abstract  PDF
Ruchika Sharma, Sandeep Ashok Sankpal, Pradeep Jangonda Patil, Saminathan Murugavel, Sonachalam Sundramoorthy, Rajni Kant
 
Vol 12, No 4 (2021): December 2021 Comparative assessment of some benzodiazepine drugs based on Density Functional Theory, molecular docking, and ADMET studies Abstract  PDF
Monir Uzzaman, Amrin Ahsan, Mohammad Nasir Uddin
 
Vol 14, No 1 (2023): March 2023 Synthesis, crystal structure, DFT/HF, Hirshfeld surface, and molecular docking analysis of 4-(tert-butyl)-4-nitro-1,1-biphenyl Abstract  PDF
Neha Kumari, Ruchika Sharma, Archana Akaram Yadav, Sandeep Ashok Sankpal, Jayakumar Mohan Raj, Saminathan Murugavel, Rajni Kant
 
Vol 13, No 4 (2022): December 2022 Crystal structure, in silico molecular docking, DFT analysis and ADMET studies of N-(2-methoxy-benzyl)-acetamide Abstract  PDF
Suganya Murugan, Prasanth Gunasekaran, Jayasudha Nehru, Anaglit Catherine Paul, Necmi Dege, Emine Berrin Cinar, Savaridasson Jose Kavitha, Kasthuri Balasubramani, Kaliyaperumal Thanigaimani, Venkatachalam Rajakannan, Madhukar Hemamalini
 
Vol 11, No 3 (2020): September 2020 Antiproliferative potential, quantitative structure-activity relationship, cheminformatic and molecular docking analysis of quinoline and benzofuran derivatives Abstract  PDF
Praveen Kumar, Chinnappa Apattira Uthaiah, Santhosha Sangapurada Mahantheshappa, Nayak Devappa Satyanarayan, SubbaRao Venkata Madhunapantula, Hulikal Shivashankara Santhosh Kumar, Rajeshwara Achur
 
Vol 14, No 2 (2023): June 2023 Synthesis, physicochemical characterisation and DNA binding study of a novel azo Schiff base Ni(II) complex Abstract  PDF
Uttam Kumar Singha, Sudarshan Pradhan, Dipu Kumar Mishra, Pritika Gurung, Anmol Chettri, Biswajit Sinha
 
Vol 8, No 4 (2017): December 2017 Synthesis and biological evaluation of phthalimide dithiocarbamate and dithioate derivatives as anti-proliferative and anti-angiogenic agents-I Abstract  PDF
Magdy Zahran, Hussein Agwa, Amany Osman, Sherif Hammad, Bishoy El-Aarag, Nasser Ismail, Tarek Salem, Amira Gamal-Eldeen
 
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 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 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 12, No 4 (2021): December 2021 Investigations on spectroscopic characterizations, molecular docking, NBO, drug-Likeness, and ADME properties of 4H-1,2,4-triazol-4-amine by combined computational approach Abstract  PDF
Sibel Celik, Senay Yurdakul
 
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 10, No 2 (2019): June 2019 Spectroscopic and molecular docking elucidation to binding characteristics of bovine serum albumin with bupropion an aminoketone-medication for nicotine addiction Abstract  PDF
Manjushree Makegowda, Revanasiddappa Hosakere Doddarevanna
 
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 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 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 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 14, No 2 (2023): June 2023 Chemo-profiling of methanolic and ether oleoresins of Salvia coccinea and in vitro pesticidal evaluation with in silico molecular docking and ADME/Tox studies Abstract  PDF
Kirti Nagarkoti, Om Prakash, Avneesh Rawat, Tanuja Kabdal, Ravendra Kumar, Ravi Mohan Srivastava, Satya Kumar, Dharmendra Singh Rawat
 
Vol 14, No 1 (2023): March 2023 Comparative chemical composition and pesticidal evaluation of Acorus calamus accessions collected from different geographical locations Abstract  PDF
Tisha Joshi, Kirti Nagarkoti, Navadha Joshi, Avneesh Rawat, Om Prakash, Ravendra Kumar, Ravi Mohan Srivastava, Satya Kumar, Shilpi Rawat, Dharmendra Singh Rawat
 
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 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 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
 
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