Journal articles on the topic 'AutoDockVina'
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Joshua Anthony Vomo, Papireddypalli Sushma, Bukke Geethanjali, B Dhanush, and Kanala Somasekhar Reddy. "Swiss Dock 2025: Docking approaches comparison between attracting cavities and autodockvina." World Journal of Biology Pharmacy and Health Sciences 22, no. 2 (2025): 120–25. https://doi.org/10.30574/wjbphs.2025.22.2.0452.
Full textMohammed, Z. M., Z. K. Haruna, Z. I. Abdullahi, et al. "In-silico comparative study of three (3) bioactive compounds from methanol extracts of Combretum micranthum leaf, and diazepam with Gabaa receptor molecule." Bayero Journal of Pure and Applied Sciences 12, no. 1 (2020): 235–41. http://dx.doi.org/10.4314/bajopas.v12i1.37s.
Full textJagtap, Vaibhavkumar, Pooja Kakad, Jayprakash Suryawanshi, and Nitinchandra Patil. "Unlocking Novel Therapeutic Avenues: Drug Repurposing and Virtual Screening for Breast Cancer Targeting the Estrogen Receptor." INTERNATIONAL JOURNAL OF PHARMACEUTICAL QUALITY ASSURANCE 15, no. 02 (2024): 815–20. http://dx.doi.org/10.25258/ijpqa.15.2.42.
Full textAliyah, Alma Nuril, Fauz Aulia El Maghfiroh та Fathia Faza Rahmadanita. "in Silico Prediction of Caesalpinia sappan L. Secondary Metabolites towards PPARγ". Proceeding Annual Symposium on Hajj and Umrah Medicine 1 (5 грудня 2022): 42. https://doi.org/10.18860/anshar.v1i0.2134.
Full textSousa, Glaydiane Alves de, Ivis Vinicius de Oliveira Martins, Vinícius Duarte Pimentel, and Joubert Aires Sousa. "Análise in silico da farmacodinâmica, farmacocinética e toxicidade de dois compostos isolados da Actinidia deliciosa para investigação do seu potencial anti-hiperlipêmico." Research, Society and Development 9, no. 7 (2020): e790974679. http://dx.doi.org/10.33448/rsd-v9i7.4679.
Full textPham, Han Thi Ngoc, and Huong Thi Thu Phung. "Comparing the Performance of Molecular Docking Tools for HIV-1 Protease Inhibitors." Journal of Advanced Engineering and Computation 7, no. 2 (2023): 95. http://dx.doi.org/10.55579/jaec.202372.400.
Full textSharma, Abhishek Shankar, Salahuddin Salahuddin, Kavita Rana, et al. "Synthesis, anticonvulsant potential, and molecular docking studies of Schiff bases bearing 2', 6-dichloro-2,3'-biquinoline." INDIAN JOURNAL OF HETEROCYCLIC CHEMISTRY 35, no. 01 (2025): 119. https://doi.org/10.59467/ijhc.2025.35.119.
Full textRitik R. Jamgade, Ritik R. Jamgade, Dr Dinesh R. Chaple Dr. Dinesh R. Chaple, Rida K. Saiyyad Rida K. Saiyyad, Prerna P. Bhange Prerna P. Bhange, Nandani K. Sonwane Nandani K. Sonwane, and Shivani P. Wadichar Shivani P. Wadichar. "Molecular Docking and ADME-Based Prioritization of 20 Quinazolinone Scaffolds for Anticonvulsant Potential." International Journal of Pharmaceutical Research and Applications 10, no. 3 (2025): 2046–63. https://doi.org/10.35629/4494-100320462063.
Full textAlamri, Abdulhakeem S., Majid Alhomrani, Walaa F. Alsanie та ін. "Spectroscopic and Molecular Docking Analysis of π-Acceptor Complexes with the Drug Barbital". Applied Sciences 12, № 19 (2022): 10130. http://dx.doi.org/10.3390/app121910130.
Full textAnnastasia ERAZUA, Ehimen, and Babatunde Benjamin ADELEKE. "DFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids." Journal of Pure and Applied Chemistry Research 8, no. 3 (2019): 225–31. http://dx.doi.org/10.21776/ub.jpacr.2019.008.03.485.
Full textEvary, Yayu Mulsiani, Ayu Masyita, Arie Ariezandi Kurnianto, Rangga Meidianto Asri, and Yusnita Rifai. "Molecular Docking of Phytochemical Compounds of Momordica charantia as Potential Inhibitors against SARS-CoV-2." Infectious Disorders - Drug Targets 22, no. 3 (2022): 57–63. http://dx.doi.org/10.2174/1871526522666220113143358.
Full textAarcha, Kurup, Nirmal Bosco J. Vasanth, and Rashmi Aarthi. "ANTIVIRAL PROPERTIES OF PHYTOCHEMICALS FROM TOMATO." INTERNATIONAL JOURNAL OF ENGINEERING SCIENCES & RESEARCH TECHNOLOGY 5, no. 3 (2016): 50–63. https://doi.org/10.5281/zenodo.46988.
Full textSeverina, Hanna I., Victoriya A. Georgiyants, Sergiy M. Kovalenko, Natalia V. Avdeeva, Artem I. Yarcev, and Svetlana N. Prohoda. "Molecular docking studies of N-substituted 4-methoxy-6-oxo-1-aryl-pyridazine-3-carboxamide derivatives as potential modulators of glutamate receptors." Research Results in Pharmacology 6, no. 1 (2020): 69–82. http://dx.doi.org/10.3897/rrpharmacology.6.52026.
Full textWiraswati, Hesti L., Fida M. Warganegara, Akhmaloka Akhmaloka, and Muhamad A. Martoprawiro. "Molecular Docking Studies of ROS Agent from Quinone Family to Reductase Enzymes:Implication in Finding Anticancer Drug Candidate." Biomedical and Pharmacology Journal 14, no. 02 (2021): 681–89. http://dx.doi.org/10.13005/bpj/2170.
Full textBernal, Cristian. "Acoplamiento molecular de derivados de la 6-(piridin)-7H-indeno[2,1-c]quinolina como inhibidores de la Topoisomerasa 1 y PARP 1." BISTUA REVISTA DE LA FACULTAD DE CIENCIAS BASICAS 20, no. 2 (2022): 22–28. http://dx.doi.org/10.24054/bistua.v20i2.1434.
Full textSeverina, Hanna I., Victoriya A. Georgiyants, Sergiy M. Kovalenko, Natalia V. Avdeeva, Artem I. Yarcev, and Svetlana N. Prohoda. "Molecular docking studies of N-substituted 4-methoxy-6-oxo-1-aryl-pyridazine-3-carboxamide derivatives as potential modulators of glutamate receptors." Research Results in Pharmacology 6, no. (1) (2020): 69–82. https://doi.org/10.3897/rrpharmacology.6.52026.
Full textShamsara, Jamal. "Evaluation of 11 Scoring Functions Performance on Matrix Metalloproteinases." International Journal of Medicinal Chemistry 2014 (December 25, 2014): 1–9. http://dx.doi.org/10.1155/2014/162150.
Full textMelo, Danielly Silva de, José Arimatéa de Oliveira Nery Neto, Maisa de Sousa dos Santos, et al. "Isopropyl Gallate, a Gallic Acid Derivative: In Silico and In Vitro Investigation of Its Effects on Leishmania major." Pharmaceutics 14, no. 12 (2022): 2701. http://dx.doi.org/10.3390/pharmaceutics14122701.
Full textAhire, Eknath D., and Sanjay J. Kshirsagar. "Irinotecan's molecular mechanisms against cancer: a primary system biology and chemoinformatics approach for novel formulation development." Current Issues in Pharmacy and Medical Sciences 38, no. 1 (2025): 31–37. https://doi.org/10.12923/cipms-2025-0005.
Full textShah, Yamini, and Kavish Shah. "Anti-viral herbal phytoconstituents of tulsi (Ocimum sanctum) against Covid-19." IP International Journal of Comprehensive and Advanced Pharmacology 7, no. 2 (2022): 77–80. http://dx.doi.org/10.18231/j.ijcaap.2022.014.
Full textMartínez-Pérez, Raúl Balam, and Lorena Moreno-Vilet. "Molecular interaction of linear and branched fructans of different sizes with levansucrase and inulosucrase from Lactobacillus gasseri: modeling and computational analysis." Mexican journal of biotechnology 7, no. 4 (2022): 14–36. http://dx.doi.org/10.29267/mxjb.2022.7.4.14.
Full textRahmatullah, Mohammed. "Can Javanicins be Potential Inhibitors of SARS-Cov-2 C-3 like Protease? An Evaluation through Molecular Docking Studies." Journal of Natural & Ayurvedic Medicine 4, no. 2 (2020): 1–5. http://dx.doi.org/10.23880/jonam-16000250.
Full textKulabas, Necla, Fahrettin Bugra Kilic, and Sevil Senkardes. "Investigations of Some Chlorocresol Hydrazones Against Tyrosinase Enzyme by Molecular Docking Method: In Silico Study." Pharmedicine Journal 2, no. 1 (2025): 16–23. https://doi.org/10.62482/pmj.23.
Full textIshola, Ahmed A., and Kayode E. Adewole. "In Silico Screening Reveals Histone Deacetylase 7 and ERK1/2 as Potential Targets for Artemisinin Dimer and Artemisinin Dimer Hemisuccinate." Current Drug Discovery Technologies 17, no. 5 (2020): 725–34. http://dx.doi.org/10.2174/1570163816666190705164756.
Full textNurhan, Ahmad Dzulfikri, Maria Apriliani Gani, Aniek Setiya Budiatin, Siswandono Siswodihardjo, and Junaidi Khotib. "Molecular docking studies of Nigella sativa L and Curcuma xanthorrhiza Roxb secondary metabolites against histamine N-methyltransferase with their ADMET prediction." Journal of Basic and Clinical Physiology and Pharmacology 32, no. 4 (2021): 795–802. http://dx.doi.org/10.1515/jbcpp-2020-0425.
Full textSzefler, Beata, and Przemysław Czeleń. "Docking of Polyethylenimines Derivatives on Cube Rhombellane Functionalized Homeomorphs." Symmetry 11, no. 8 (2019): 1048. http://dx.doi.org/10.3390/sym11081048.
Full textBhaskarawilaputraka, Igustingurah Raka, Azminah Azminah, Linda Erlina, Rezi Riadhi Syahdi, and Arry Yanuar. "VIRTUAL SCREENING OF INDONESIAN HERBAL DATABASE FOR DNA METHYLTRANSFERASE INHIBITORS." Asian Journal of Pharmaceutical and Clinical Research 10, no. 17 (2017): 153. http://dx.doi.org/10.22159/ajpcr.2017.v10s5.23120.
Full textAsati, Vivek, Piyush Ghode, Shalini Bajaj, Sanmati K. Jain, and Sanjay K. Bharti. "3D-QSAR and Molecular Docking Studies on Oxadiazole Substituted Benzimidazole Derivatives: Validation of Experimental Inhibitory Potencies Towards COX-2." Current Computer-Aided Drug Design 15, no. 4 (2019): 277–93. http://dx.doi.org/10.2174/1573409914666181003153249.
Full textSharma, Rakesh Kumar, and Ankita Singh Chakotiya. "Phytoconstituents of Zingiber officinale Targeting Host viral Protein Interaction at Entry Point of SARS CoV 2 A Molecular Docking Study." Defence Life Science Journal 5, no. 4 (2020): 268–77. http://dx.doi.org/10.14429/dlsj.5.15718.
Full textDr., Dinesh Kawade* Shikha Shahu Shriya Bagh Yashika Bhattad Sejal Kshirsagar. "In-Silico Study of Zingiber Officinale for Its Anti-Diabetic Activity." International Journal of Pharmaceutical Sciences 3, no. 4 (2025): 2767–89. https://doi.org/10.5281/zenodo.15268380.
Full textSirari, Priyanka. "A Computational Approach to Predict the Molecular Drug Targets Against Candida glabrata." Bioscience Biotechnology Research Communications 14, no. 4 (2021): 1946–55. http://dx.doi.org/10.21786/bbrc/14.4.84.
Full textIbrahim, Mutiat B., Adeola T. Kola-Mustapha, Niyi S. Adelakun, and Neil A. Koorbanally. "Phytoconstituents from Markhamia tomentosa Bind To HPV Oncoprotein with Apoptogenic Potential: A Molecular Modeling Approach." Annals of Science and Technology 6, no. 2 (2021): 28–46. http://dx.doi.org/10.2478/ast-2021-0008.
Full textSujatha, S., and R. Rajini. "In-Silico Enactment of Musa paradisiaca (L.) Exudate Against the Urotlithiatic Disease by Docking Study." Indian Journal Of Science And Technology 17, no. 28 (2024): 2889–96. http://dx.doi.org/10.17485/ijst/v17i28.1899.
Full textLu, Yun, Haopeng Luan, Cong Peng, et al. "Application of network pharmacology and dock of molecules on the exploration of the mechanism of frankincense-myrrh for lumbar intervertebral disc degeneration: A review." Medicine 103, no. 29 (2024): e38953. http://dx.doi.org/10.1097/md.0000000000038953.
Full textWu, Fengzhen, Jing Liu, Zhengtong Cao, et al. "Molecular Mechanism of the Saposhnikovia divaricata–Angelica dahurica Herb Pair in Migraine Therapy Based on Network Pharmacology and Molecular Docking." Evidence-Based Complementary and Alternative Medicine 2022 (November 26, 2022): 1–12. http://dx.doi.org/10.1155/2022/1994575.
Full textXu, Mengru, Wenwen Zhang, Sheng Xu, et al. "Elucidation of the mechanism of Zhenbao pills for the treatment of spinal cord injury by network pharmacology and molecular docking: A review." Medicine 103, no. 7 (2024): e36970. http://dx.doi.org/10.1097/md.0000000000036970.
Full textPentu, Narendra, Ajitha Azhakesan, and Pasupuleti Kishore Kumar. "Insilico molecular docking and ADME/T studies of flavonol compounds against selected proteins involved in inflammation mechanism." Journal of Applied Pharmaceutical Research 13, no. 1 (2025): 95–111. https://doi.org/10.69857/joapr.v13i1.706.
Full textEmmanuel Chuks Oranu, IC Uzochukwu, Ebere Ifejirika Ezeonyi, et al. "Binding affinities and molecular dynamics simulations of selected approved drugs and Mucuna pruriens phytoconstituents with Escherichia coli Shiga toxin." GSC Biological and Pharmaceutical Sciences 30, no. 2 (2025): 029–35. https://doi.org/10.30574/gscbps.2025.30.2.0038.
Full textDing, Shanshan, Weihao Wang, Xujiao Song, and Hao Ma. "Based on Network Pharmacology and Molecular Docking to Explore the Underlying Mechanism of Huangqi Gegen Decoction for Treating Diabetic Nephropathy." Evidence-Based Complementary and Alternative Medicine 2021 (May 6, 2021): 1–14. http://dx.doi.org/10.1155/2021/9928282.
Full textMondal, Milon, Cristina Quispe, Chandan Sarkar, et al. "Analgesic and Anti-Inflammatory Potential of Essential Oil of Eucalyptus camaldulensis Leaf: In Vivo and in Silico Studies." Natural Product Communications 16, no. 4 (2021): 1934578X2110076. http://dx.doi.org/10.1177/1934578x211007634.
Full textReddy, PurraBuchi, M. B. Madhusudana Reddy, Ramakrishna Reddy, Santosh S. Chhajed, and Pramodkumar P. Gupta. "Computational modelling and analysis of Pyrimidine analogues as EGFR inhibitor in search of anticancer agents." Biomedicine 41, no. 1 (2021): 130–38. http://dx.doi.org/10.51248/.v41i1.548.
Full textAbdusalam, Ashraf A. A., and Gazala M. Ben-Hander. "Identification of Potential Natural Bioactive Compounds from Glycyrrhiza glabra as Sars-CoV-2 Main Protease (MPRO) Inhibitors: In-Silico Approach." Al-Mukhtar Journal of Sciences 37, no. 2 (2022): 150–61. http://dx.doi.org/10.54172/mjsc.v37i2.679.
Full textOh, Ki-Kwang, Md Adnan, and Dong-Ha Cho. "Network Pharmacology-Based Study to Uncover Potential Pharmacological Mechanisms of Korean Thistle (Cirsium japonicum var. maackii (Maxim.) Matsum.) Flower against Cancer." Molecules 26, no. 19 (2021): 5904. http://dx.doi.org/10.3390/molecules26195904.
Full textRyabzeva, T. V., D. A. Makarevich, E. M. Ermola, V. P. Golubovich, and V. V. Kirkovskiy. "Molecular design and virtual docking of oligopeptides for binding and elimination interleukin-6 from blood plasma." Proceedings of the National Academy of Sciences of Belarus, Biological Series 64, no. 3 (2019): 350–58. http://dx.doi.org/10.29235/1029-8940-2019-64-3-350-358.
Full textS, Sreekumar. "In silico screening and identification of leads against multi-targets of type II diabetes in Plectranthus vettiveroides." Journal of medical pharmaceutical and allied sciences 11, no. 5 (2022): 5268–82. http://dx.doi.org/10.55522/jmpas.v11i5.3957.
Full textM, Rahmatullah. "In Silico Studies on Binding of Vernonia Amygdalina Phytochemicals to Main Protease (Mpro) of SARS-CoV-2." Journal of Natural & Ayurvedic Medicine 5, no. 3 (2021): 1–8. http://dx.doi.org/10.23880/jonam-16000318.
Full textEmmanuel Chuks Oranu, Esther Oluchukwu Eze, Adanna Ijeawele, et al. "Validation of the binding affinities and stabilities of ivermectin and moxidectin against Sars-CoV-2 receptors using molecular docking and molecular dynamics simulation." GSC Biological and Pharmaceutical Sciences 26, no. 1 (2024): 303–14. http://dx.doi.org/10.30574/gscbps.2024.26.1.0030.
Full textAmelia, Marsha A., Dini Kesuma, Aguslina Kirtishanti, I. Gede A. Sumartha, and Maria Claudya. "Molecular docking, synthesis, and in vitro activity testing of chalcone derivatives from Boesenbergia rotunda (L.) Mansf. against MCF-7 breast cancer cells." Journal of Pharmacy & Pharmacognosy Research 13, s1 (2025): S129—S139. https://doi.org/10.56499/jppres24.2220_13.s1.129.
Full textEmmanuel, Chuks Oranu, Oluchukwu Eze Esther, Ijeawele Adanna, et al. "Validation of the binding affinities and stabilities of ivermectin and moxidectin against Sars-CoV-2 receptors using molecular docking and molecular dynamics simulation." GSC Biological and Pharmaceutical Sciences 26, no. 1 (2024): 303–14. https://doi.org/10.5281/zenodo.10969665.
Full textS, Sujatha, and Rajini R. "In-Silico Enactment of Musa paradisiaca (L.) Exudate Against the Urotlithiatic Disease by Docking Study." Indian Journal of Science and Technology 17, no. 28 (2024): 2889–96. https://doi.org/10.17485/IJST/v17i28.1899.
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