| 1 |
Optimizing the Sunitinib for cardio-toxicity and thyro-toxicity by scaffold hopping approach |
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| Bhagyashri Chaudhari, Harun Patel, Snehal Thakar, Iqrar Ahmad, Deepali Bansode |
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| In Silico Pharmacology. 2022; 10(1) |
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| 2 |
Synthesis, biological evaluation and induced fit docking simulation study of d-glucose-conjugated 1H-1,2,3-triazoles having 4H-pyrano[2,3-d]pyrimidine ring as potential agents against bacteria and fungi |
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| Do Son Hai, Nguyen Thi Thu Ha, Do Tien Tung, Nguyen Thi Kim Giang, Nguyen Thi Thu Huong, Hoang Huu Anh, Hoang Thi Kim Van, Vu Ngoc Toan, Duong Ngoc Toan, Nguyen Dinh Thanh |
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| New Journal of Chemistry. 2022; |
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| 3 |
Bioactive Natural Products against Systemic Arterial Hypertension: A Past 20-Year Systematic and Prospective Review |
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| Maisa Gomes da Silva, Sara Léa Fortes Barbosa, Diego Santos Silva, Isadora Basílio Meneses Bezerra, Érika Alves Bezerra, Angélica Gomes Coelho, Ilmara Cecília Pinheiro da Silva Morais, Luis Mário Rezende-Júnior, Iolanda Souza do Carmo, José de Sousa Lima-Neto, Simón Gabriel Comerma-Steffensen, Antônia Maria das Graças Lopes Citó, Daniel Dias Rufino Arcanjo, Jelena Zivkovic |
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| Evidence-Based Complementary and Alternative Medicine. 2022; 2022: 1 |
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Discovery of novel natural products as dual MNK/PIM inhibitors for acute myeloid leukemia treatment: Pharmacophore modeling, molecular docking, and molecular dynamics studies |
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| Linda M. Mohamed, Maha M. Eltigani, Marwa H. Abdallah, Hiba Ghaboosh, Yousef A. Bin Jardan, Osman Yusuf, Tilal Elsaman, Magdi A. Mohamed, Abdulrahim A. Alzain |
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| Frontiers in Chemistry. 2022; 10 |
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Deep Learning and Structure-Based Virtual Screening for Drug Discovery against NEK7: A Novel Target for the Treatment of Cancer |
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| Mubashir Aziz, Syeda Abida Ejaz, Seema Zargar, Naveed Akhtar, Abdullahi Tunde Aborode, Tanveer A. Wani, Gaber El-Saber Batiha, Farhan Siddique, Mohammed Alqarni, Ashraf Akintayo Akintola |
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| Molecules. 2022; 27(13): 4098 |
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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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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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| 8 |
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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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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| 10 |
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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| 11 |
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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| 12 |
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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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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