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| 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 |
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Neha Kumari, Ruchika Sharma, Archana Akaram Yadav, Sandeep Ashok Sankpal, Jayakumar Mohan Raj, Saminathan Murugavel, Rajni Kant |
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| Vol 11, No 3 (2020): September 2020 |
Antiproliferative potential, quantitative structure-activity relationship, cheminformatic and molecular docking analysis of quinoline and benzofuran derivatives |
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Praveen Kumar, Chinnappa Apattira Uthaiah, Santhosha Sangapurada Mahantheshappa, Nayak Devappa Satyanarayan, SubbaRao Venkata Madhunapantula, Hulikal Shivashankara Santhosh Kumar, Rajeshwara Achur |
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| Vol 12, No 4 (2021): December 2021 |
Comparative assessment of some benzodiazepine drugs based on Density Functional Theory, molecular docking, and ADMET studies |
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Monir Uzzaman, Amrin Ahsan, Mohammad Nasir Uddin |
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| 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 |
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Otavio Augusto Chaves, Leonardo Vazquez |
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| 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 |
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Sibel Celik, Senay Yurdakul |
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| 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 |
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Ruchika Sharma, Sandeep Ashok Sankpal, Pradeep Jangonda Patil, Saminathan Murugavel, Sonachalam Sundramoorthy, Rajni Kant |
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| Vol 13, No 3 (2022): September 2022 |
QSAR and docking studies of pyrazole analogs as antiproliferative against human colorectal adenocarcinoma cell line HT-29 |
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Hiba Hashim Mahgoub Mohamed, Amna Bint Wahab Elrashid Mohammed Hussien, Ahmed Elsadig Mohammed Saeed |
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| Vol 8, No 1 (2017): March 2017 |
ZnBr2-SiO2 catalyzed green synthesis of tetrazoles: Molecular docking and antioxidant activity studies |
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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 |
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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 |
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Arkalgud Satyanarayana Jeevan Chakravart, Suresh Hari Prasad |
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| Vol 11, No 2 (2020): June 2020 |
Rationale design and synthesis of some novel imidazole linked thiazolidinone hybrid molecules as DNA minor groove binders |
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Javeed Ahmad War, Santosh Kumar Srivastava |
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| 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 |
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Shola Elijah Adeniji, Abdulwahab Isiaka, Kalen Ephraim Audu, Olajumoke Bosede Adalumo |
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| Vol 7, No 4 (2016): December 2016 |
Synthesis, characterization, anticancer activity, optical spectroscopic and docking studies of novel thiophene-2-carboxaldehyde derivatives |
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Mohamed Ahadu Shareef, Mohamed Musthafa, Devadasan Velmurugan, Subramani Karthikeyan, Singaravelu Ganesan, Syed Ali Padusha, Saiyad Musthafa, Jamal Mohamed |
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| Vol 13, No 1 (2022): March 2022 |
Synthesis, antimicrobial, and antitubercular evaluation of new Schiff bases with in silico ADMET and molecular docking studies |
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Sakshith Raghavendra Prasad, Nayak Devappa Satyanarayan, Avarse Satish Kumar Shetty, Basaiah Thippeswamy |
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| 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 |
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Shashidhar Kerur, Kallanagouda Alagawadi, Hailiang Zhu, Fakkirappa Manvi |
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| 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 |
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Magdy Zahran, Hussein Agwa, Amany Osman, Sherif Hammad, Bishoy El-Aarag, Nasser Ismail, Tarek Salem, Amira Gamal-Eldeen |
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| Vol 7, No 3 (2016): September 2016 |
Design, synthesis and molecular docking studies of some morpholine linked thiazolidinone hybrid molecules |
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Javeed Ahmad War, Santosh Kumar Srivastava, Savitri Devi Srivastava |
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| Vol 11, No 1 (2020): March 2020 |
Virtual molecular docking study of some novel carboxamide series as new anti-tubercular agents |
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Mustapha Abdullahi, Adamu Uzairu, Gideon Adamu Shallangwa, David Ebuka Arthur, Bello Abdullahi Umar, Muhammad Tukur Ibrahim |
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| 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 |
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Manjushree Makegowda, Revanasiddappa Hosakere Doddarevanna |
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| 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 |
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Sami Abdullah Al-Harbi, Mahmoud Sayed Bashandy, Hammed Mohammed Al-Saidi, Adel Abbas Ahmed Emara, Shimaa Mohamed Abd El-Gilil |
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| Vol 13, No 4 (2022): December 2022 |
Crystal structure, in silico molecular docking, DFT analysis and ADMET studies of N-(2-methoxy-benzyl)-acetamide |
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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 |
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| 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 |
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Tawassl Tajelsir Hassan Hajalsiddig, Ahmed Elsadig Mohammed Saeed |
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| 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 |
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Manjushree Makegowda, Revanasiddappa Hosakere Doddarevanna |
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| 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 |
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Hiba Hashim Mahgoub Mohamed, Amna Bint Wahab Elrashid Mohammed Hussien, Ahmed Elsadig Mohammed Saeed |
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| Vol 10, No 4 (2019): December 2019 |
Synthesis, antibacterial activity and docking studies of chloroacetamide derivatives |
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Shahzad Murtaza, Ataf Ali Altaf, Muhammad Hamayun, Kiran Iftikhar, Muhammad Nawaz Tahir, Javaria Tariq, Khadija Faiz |
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| Vol 7, No 1 (2016): March 2016 |
Design, synthesis, anticancer evaluation and molecular docking of new V600EBRAF inhibitors derived from pyridopyrazinone |
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Kamelia Mahmoud Amin, Ossama Metwally El-Badry, Doaa Ezzat Abdel Rahman, Usama Magdi Ammar, Mohamed Mostafa Abdalla |
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| 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 |
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Maysoon Mohammed Almahdi, Ahmed Elsadig Mohamed Saeed, Nadia Hanafy Metwally |
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| Vol 14, No 1 (2023): March 2023 |
Comparative chemical composition and pesticidal evaluation of Acorus calamus accessions collected from different geographical locations |
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Tisha Joshi, Kirti Nagarkoti, Navadha Joshi, Avneesh Rawat, Om Prakash, Ravendra Kumar, Ravi Mohan Srivastava, Satya Kumar, Shilpi Rawat, Dharmendra Singh Rawat |
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| Vol 12, No 4 (2021): December 2021 |
Synthesis, X-ray crystal structure, Hirshfeld surface analysis, and molecular docking studies of DMSO/H2O solvate of 5-chlorospiro[indoline-3,7'-pyrano[3,2-c:5,6-c']dichromene]-2,6',8'-trione |
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Varun Sharma, Bubun Banerjee, Aditi Sharma, Vivek Kumar Gupta |
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| Vol 14, No 1 (2023): March 2023 |
Quinoline analogue as a potential inhibitor of SARS-CoV-2 main protease: ADMET prediction, molecular docking and dynamics simulation analysis |
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Praveen Kumar, Santhosha Sangapurada Mahantheshappa, Sakthivel Balasubramaniyan, Nayak Devappa Satyanarayan, Rajeshwara Achur |
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| 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 |
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Honnaiah Vijay Kumar, Prasanth Kumar, Javarappa Rangaswamy, Kirugunda Udayakumar Sindhu, Nagaraja Naik |
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| Vol 12, No 3 (2021): September 2021 |
Nitroisatin dithiocarbazate: Synthesis, structural characterization, DFT, and docking studies |
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Pedro Henrique do Nascimento Pereira, Jackelinne Camargo Lima, Victor Marcelo Deflon, Geoffroy Roger Pointer Malpass, Ronaldo Junio de Oliveira, Pedro Ivo da Silva Maia |
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| Vol 13, No 4 (2022): December 2022 |
Synthesis, Type II diabetes inhibitory activity, antimicrobial evaluation, and docking studies of N'-arylidene-2-((7-methylbenzo[4,5]thiazolo[2,3-c] [1,2,4]triazol-3-yl)thio)acetohydrazides |
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Satbir Mor, Suchita Sindhu, Mohini Khatri, Ravinder Punia, Komal Jakhar |
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| 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 |
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Praveen Kumar, Nayak Devappa Satyanarayan, Subba Rao Venkata Madhunapantula, Hulikal Shivashankara Santhosh Kumar, Rajeshwara Achur |
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| Vol 12, No 3 (2021): September 2021 |
N'-(Pyridin-3-ylmethylene)benzenesulfonohydrazide: Crystal structure, DFT, Hirshfeld surface and in silico anticancer studies |
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Ifeyinwa Stella Ozochukwu, Obinna Chibueze Okpareke, David Chukwuma Izuogu, Akachukwu Ibezim, Oguejiofo Theophilus Ujam, Jonnie Niyi Asegbeloyin |
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| 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 |
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Harindu Rajapaksha, Bingun Tharusha Perera, Jeewani Meepage, Ruwan Tharanga Perera, Chithramala Dissanayake |
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| Vol 13, No 2 (2022): June 2022 |
Synthesis, molecular docking, and biological evaluation of methyl-5-(hydroxyimino)-3-(aryl-substituted)hexanoate derivatives |
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Parashuram Gudimani, Samundeeswari Lokesh Shastri, Varsha Pawar, Nagashree Uday Hebbar, Lokesh Anand Shastri, Shrinivas Joshi, Shyam Kumar Vootla, Sheela Khanapure, Vinay Sunagar |
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| Vol 12, No 3 (2021): September 2021 |
Synthesis of substituted pyridine based sulphonamides as an antidiabetic agent |
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Gautam Sadawarte, Samadhan Jagatap, Mukesh Patil, Vasant Jagrut, Jamatsing Darbarsing Rajput |
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