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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 Abstract  PDF
Monir Uzzaman, Amrin Ahsan, Mohammad Nasir Uddin
 
Vol 13, No 3 (2022): September 2022 QSAR and docking studies of pyrazole analogs as antiproliferative against human colorectal adenocarcinoma cell line HT-29 Abstract  PDF
Hiba Hashim Mahgoub Mohamed, Amna Bint Wahab Elrashid Mohammed Hussien, Ahmed Elsadig Mohammed Saeed
 
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 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 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 1 (2020): March 2020 Virtual molecular docking study of some novel carboxamide series as new anti-tubercular agents Abstract  PDF
Mustapha Abdullahi, Adamu Uzairu, Gideon Adamu Shallangwa, David Ebuka Arthur, Bello Abdullahi Umar, Muhammad Tukur Ibrahim
 
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 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 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 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 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 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 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 13, No 1 (2022): March 2022 Synthesis, antimicrobial, and antitubercular evaluation of new Schiff bases with in silico ADMET and molecular docking studies Abstract  PDF
Sakshith Raghavendra Prasad, Nayak Devappa Satyanarayan, Avarse Satish Kumar Shetty, Basaiah Thippeswamy
 
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 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 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 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 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 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 12, No 4 (2021): December 2021 The mystery of chemistry behind the mechanism of action of anti-HIV drugs: A docking approach at an atomic level Abstract  PDF
Mohammad Suhail
 
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 7, No 1 (2016): March 2016 Design, synthesis, anticancer evaluation and molecular docking of new V600EBRAF inhibitors derived from pyridopyrazinone Abstract  PDF
Kamelia Mahmoud Amin, Ossama Metwally El-Badry, Doaa Ezzat Abdel Rahman, Usama Magdi Ammar, Mohamed Mostafa Abdalla
 
Vol 13, No 3 (2022): September 2022 iNOS inhibitors: Benzimidazole-coumarin derivatives to combat inflammation Abstract  PDF
Richa Minhas, Yogita Bansal
 
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 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 Abstract  PDF
Varun Sharma, Bubun Banerjee, Aditi Sharma, Vivek Kumar Gupta
 
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 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
 
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 13, No 2 (2022): June 2022 Synthesis, molecular docking, and biological evaluation of methyl-5-(hydroxyimino)-3-(aryl-substituted)hexanoate derivatives Abstract  PDF
Parashuram Gudimani, Samundeeswari Lokesh Shastri, Varsha Pawar, Nagashree Uday Hebbar, Lokesh Anand Shastri, Shrinivas Joshi, Shyam Kumar Vootla, Sheela Khanapure, Vinay Sunagar
 
Vol 6, No 2 (2015): June 2015 Synthesis, characterization, DNA-binding and biological activity of Zn(II) complexes of sulfadiazine with different amino acids Abstract  PDF
Ahmed Abdlmonem El-Henawy, Ahmed Imam Hanafy
 
Vol 2, No 4 (2011): December 2011 Computer aided discovery of benzimidazole derivatives on peptide deformylase as antimicrobial agent using hex Abstract  PDF
Ramaraj Sivakumar, Ramachanran Vasanthakumari Pradeepchandr, Korlakunta Narasimha Jayaveera
 
Vol 12, No 3 (2021): September 2021 Synthesis of substituted pyridine based sulphonamides as an antidiabetic agent Abstract  PDF
Gautam Sadawarte, Samadhan Jagatap, Mukesh Patil, Vasant Jagrut, Jamatsing Darbarsing Rajput
 
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
 
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