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Baddipadige Raju, Himanshu Verma, Gera Narendra, Bharti Sapra & Om Silakari. (2022) Multiple machine learning, molecular docking, and ADMET screening approach for identification of selective inhibitors of CYP1B1. Journal of Biomolecular Structure and Dynamics 40:17, pages 7975-7990.
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Saurabh Gupta, Vishal Singh, Pritish Kumar Varadwaj, Navajeet Chakravartty, A. V. S. Krishna Mohan Katta, Sivarama Prasad Lekkala, George Thomas, Srinivasan Narasimhan, Arjula R. Reddy & V. B. Reddy Lachagari. (2022) Secondary metabolites from spice and herbs as potential multitarget inhibitors of SARS-CoV-2 proteins. Journal of Biomolecular Structure and Dynamics 40:5, pages 2264-2283.
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Naresh Kumar, Biswajit Gorai, Saurabh Gupta, Shiva & Nidhi Goel. (2021) Extrapolation of hydroxytyrosol and its analogues as potential anti-inflammatory agents. Journal of Biomolecular Structure and Dynamics 39:15, pages 5588-5599.
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Yehua Zhu, Yi Gao, Xinjie Sun, Chao Wang, Xiyan Rui, Dongjuan Si, Junru Zhu, Wei Li & Jian Liu. (2020) Discovery of novel serine/threonine protein phosphatase 1 inhibitors from traditional Chinese medicine through virtual screening and biological assays. Journal of Biomolecular Structure and Dynamics 38:18, pages 5464-5473.
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Akhil Kumar, Gaurava Srivastava, Arvind S. Negi & Ashok Sharma. (2019) Docking, molecular dynamics, binding energy-MM-PBSA studies of naphthofuran derivatives to identify potential dual inhibitors against BACE-1 and GSK-3β. Journal of Biomolecular Structure and Dynamics 37:2, pages 275-290.
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Hao Zhou, Chengzhang Wang, Tao Deng, Ran Tao & Wenjun Li. (2018) Novel urushiol derivatives as HDAC8 inhibitors: rational design, virtual screening, molecular docking and molecular dynamics studies. Journal of Biomolecular Structure and Dynamics 36:8, pages 1966-1978.
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Kei C. Sit, Derek van Lonkhuyzen, Terry Walsh & Tristan Croll. (2017) Prediction of a novel internal rearrangement of the insulin receptor. Journal of Biomolecular Structure and Dynamics 35:4, pages 857-867.
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C. N. Rahul, K. Shiva Krishna, Atul P. Pawar & Vidya Rajesh. (2017) In silico approach to ascertain the calcium dependent role of Plasmodium falciparum SERA5. Journal of Biomolecular Structure and Dynamics 35:1, pages 17-25.
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Rani Soni, Drista Sharma, Sachin Patel, Bhaskar Sharma & Tarun Kumar Bhatt. (2016) Structure-based binding between protein farnesyl transferase and PRL-PTP of malaria parasite: an interaction study of prenylation process in Plasmodium. Journal of Biomolecular Structure and Dynamics 34:12, pages 2667-2678.
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Utkarsh Raj, Himansu Kumar, Saurabh Gupta & Pritish Kumar Varadwaj. (2016) Exploring dual inhibitors for STAT1 and STAT5 receptors utilizing virtual screening and dynamics simulation validation. Journal of Biomolecular Structure and Dynamics 34:10, pages 2115-2129.
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Thommas M. Musyoka, Aquillah M. Kanzi, Kevin A. Lobb & Özlem Tastan Bishop. (2016) Analysis of non-peptidic compounds as potential malarial inhibitors against Plasmodial cysteine proteases via integrated virtual screening workflow. Journal of Biomolecular Structure and Dynamics 34:10, pages 2084-2101.
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Articles from other publishers (18)
Baddipadige Raju, Bharti Sapra & Om Silakari. (2022) 3D-QSAR assisted identification of selective CYP1B1 inhibitors: an effective bioisosteric replacement/molecular docking/electrostatic complementarity analysis. Molecular Diversity 27:6, pages 2673-2693.
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Zhihui Yang, Juan Liu, Xuekai Zhu, Feng Yang, Qiang Zhang & Hayat Ali Shah. (2022) FragDPI: a novel drug-protein interaction prediction model based on fragment understanding and unified coding. Frontiers of Computer Science 17:5.
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Dipak Biswas, Bharat Gopalrao Somkuwar, Jagat Chandra Borah, Pritish Kumar Varadwaj, Saurabh Gupta, Zeeshan Ahmad Khan, Gopinath Mondal, Asamanja Chattoraj & Lokesh Deb. (2023) Phytochemical mediated modulation of COX-3 and NFκB for the management and treatment of arthritis. Scientific Reports 13:1.
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Xuekai Zhu, Juan Liu, Jian Zhang, Zhihui Yang, Feng Yang & Xiaolei Zhang. (2023) FingerDTA: A Fingerprint-Embedding Framework for Drug-Target Binding Affinity Prediction. Big Data Mining and Analytics 6:1, pages 1-10.
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Baddipadige Raju, Gera Narendra, Himanshu Verma, Manoj Kumar, Bharti Sapra, Gurleen Kaur, Subheet Kumar jain & Om Silakari. (2022) Machine Learning Enabled Structure-Based Drug Repurposing Approach to Identify Potential CYP1B1 Inhibitors. ACS Omega 7:36, pages 31999-32013.
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Ysaias José Alvarado, Yosmari Olivarez, Carla Lossada, Joan Vera-Villalobos, José Luis Paz, Eddy Vera, Marcos Loroño, Alejandro Vivas, Fernando Javier Torres, Laura N. Jeffreys, María Laura Hurtado-León & Lenin González-Paz. (2022) Interaction of the new inhibitor paxlovid (PF-07321332) and ivermectin with the monomer of the main protease SARS-CoV-2: A volumetric study based on molecular dynamics, elastic networks, classical thermodynamics and SPT. Computational Biology and Chemistry 99, pages 107692.
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Melissa Louise Stofberg, Celine Caillet, Marianne de Villiers & Tawanda Zininga. (2021) Inhibitors of the Plasmodium falciparum Hsp90 towards Selective Antimalarial Drug Design: The Past, Present and Future. Cells 10:11, pages 2849.
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Joachim Neumann, Peter Boknik, Uwe Kirchhefer & Ulrich Gergs. (2021) The role of PP5 and PP2C in cardiac health and disease. Cellular Signalling 85, pages 110035.
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Tippawan Boonkaew, Watcharakorn Mongkol, Sureerat Prasert, Pattaweeya Paochan, Saki Yoneda, Wang Nguitragool, Chalermpon Kumpitak, Jetsumon Sattabongkot & Anchanee Kubera. (2020) Transcriptome analysis of Anopheles dirus and Plasmodium vivax at ookinete and oocyst stages. Acta Tropica 207, pages 105502.
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Sai Sudha Puvvala, Tarakeswari Muddanuru, Padmavathi A. V. Thangella, O. Aniel Kumar, Navajeet Chakravartty, Vineeth Kodengil Vettath, A. V. S. K. Mohan Katta, Sivarama Prasad Lekkala, Boney Kuriakose, Saurabh Gupta, Sujatha Mulpuri & Vijaya Bhaskar Reddy Lachagari. (2019) Deciphering the transcriptomic insight during organogenesis in Castor (Ricinus communis L.), Jatropha (Jatropha curcas L.) and Sunflower (Helianthus annuus L.). 3 Biotech 9:11.
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Alka Jadaun, Sourabh Prakash & Saurabh Gupta. (2018) Identification of Novel Inhibitors Against HPV16/18-E7 for Cancer Therapy. Identification of Novel Inhibitors Against HPV16/18-E7 for Cancer Therapy.
Kalpna, Ramesh Kumar Srivastava & Ravindra Nath. (2018) Structure based drug designing against Inosine Monophosphate Dehydrogenase Receptor of Cryptosporidium parvum. Structure based drug designing against Inosine Monophosphate Dehydrogenase Receptor of Cryptosporidium parvum.
Saurabh Gupta, Vikas Gupta, Vishal Singh & Pritish Kumar Varadwaj. (2018) Extrapolation of significant genes and transcriptional regulatory networks involved in Zea mays in response in UV-B stress. Genes & Genomics 40:9, pages 973-990.
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Jelisa Iglesias, Suwipa Saen‐oon, Robert Soliva & Victor Guallar. (2018) Computational structure‐based drug design: Predicting target flexibility. WIREs Computational Molecular Science 8:5.
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Saurabh Gupta, Brijesh S. Yadav, Utkarsh Raj, Shiri Freilich & Pritish K. Varadwaj. (2017) Transcriptomic Analysis of Soil Grown T. aestivum cv. Root to Reveal the Changes in Expression of Genes in Response to Multiple Nutrients Deficiency. Frontiers in Plant Science 8.
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Girish Chandel, Mahima Dubey, Saurabh Gupta, Arun H. Patil & A. R. Rao. (2017) Identification and characterization of a grain micronutrient-related OsFRO2 rice gene ortholog from micronutrient-rich little millet (Panicum sumatrense). 3 Biotech 7:1.
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Saurabh Gupta, Manju Kumari, Himansu Kumar & Pritish Kumar Varadwaj. (2017) Genome-wide analysis of miRNAs and Tasi-RNAs in Zea mays in response to phosphate deficiency. Functional & Integrative Genomics 17:2-3, pages 335-351.
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Ritu Batra, Gautam Saripalli, Amita Mohan, Saurabh Gupta, Kulvinder S. Gill, Pritish K. Varadwaj, Harindra S. Balyan & Pushpendra K. Gupta. (2017) Comparative Analysis of AGPase Genes and Encoded Proteins in Eight Monocots and Three Dicots with Emphasis on Wheat. Frontiers in Plant Science 8.
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