| 1 |
Synthesis, evaluation, molecular dynamics simulation and targets identification of novel pyrazole-containing imide derivatives |
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| Wenxi Cai, Jingwei Wu, Yingzhan Sun, Ailin Liu, Runling Wang, Ying Ma, Shuqing Wang, Weili Dong |
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| Journal of Biomolecular Structure and Dynamics. 2021; 39(6): 2176 |
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| 2 |
Computational discovery of plant-based inhibitors against human carbonic anhydrase IX and molecular dynamics simulation |
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| Shafi Mahmud, Ekhtiar Rahman, Zulkar Nain, Mutasim Billah, Sumon Karmakar, Sumon Chandro Mohanto, Gobindo Kumar Paul, Al Amin, Uzzal Kumar Acharjee, Md. Abu Saleh |
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| Journal of Biomolecular Structure and Dynamics. 2021; 39(8): 2754 |
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| 3 |
Natural compounds from Clerodendrum spp. as possible therapeutic candidates against SARS-CoV-2: An in silico investigation |
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| Pallab Kar, Neeta Raj Sharma, Bhupender Singh, Arnab Sen, Ayan Roy |
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| Journal of Biomolecular Structure and Dynamics. 2021; 39(13): 4774 |
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Elucidation of Teicoplanin Interactions with Drug Targets Related to COVID-19 |
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| Faizul Azam |
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| Antibiotics. 2021; 10(7): 856 |
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Optimizing Bedaquiline for cardiotoxicity by structure based virtual screening, DFT analysis and molecular dynamic simulation studies to identify selective MDR-TB inhibitors |
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| Iqrar Ahmad, Harsha Jadhav, Yashodeep Shinde, Vilas Jagtap, Rukaiyya Girase, Harun Patel |
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| In Silico Pharmacology. 2021; 9(1) |
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Targeting SARS-CoV-2 main protease by teicoplanin: A mechanistic insight by docking, MM/GBSA and molecular dynamics simulation |
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| Faizul Azam, Eltayeb E M Eid, Abdulkarim Almutairi |
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| Journal of Molecular Structure. 2021; 1246: 131124 |
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| 7 |
Discovery of vascular endothelial growth factor receptor tyrosine kinase inhibitors by quantitative structure–activity relationships, molecular dynamics simulation and free energy calculation |
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| Juan Wang,Mao Shu,Xiaorong Wen,Yuanliang Wang,Yuanqiang Wang,Yong Hu,Zhihua Lin |
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| RSC Adv.. 2016; 6(42): 35402 |
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Computational Modelling of Dapsone Interaction With Dihydropteroate Synthase inMycobacterium leprae; Insights Into Molecular Basis of Dapsone Resistance in Leprosy |
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| Sundeep Chaitanya,Madhusmita Das,Pritesh Bhat,Mannam Ebenezer |
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| Journal of Cellular Biochemistry. 2015; 116(10): 2293 |
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