Hydroxyethylamine based analog targets microtubule assembly: an in silico study for anti-cancerous drug development by Pawan Kumar, Rajni Khan, Basant Narain Singh, Anisha Kumari, Ankit Rai, Anil Kumar Singh, Amresh Prakash, Shashikant Ray

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Exploring tubulin-paclitaxel binding modes through extensive molecular dynamics simulations by Marine Bozdaganyan, Vladimir Fedorov, Ekaterina Kholina, Ilya Kovalenko, Nikita Gudimchuk, Philipp Orekhov

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Identification and assessment of hub genes and miRNAs coregulatory associated with immune infiltrations and drug interactions in latent tuberculosis based on MicroarrayData analysi... by PhongSon Dinh, ChauMyThanh Tran, ThiPhuongHoai Dinh, Hai-Anh Ha, Aigul Utegenova, Awais Ali, Abdulaziz Alamri

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Design, synthesis, crystal structure of novel hydrazone analogues as SARS-CoV-2 potent inhibitors: MD simulations, MM-GBSA, docking and ADMET studies by C. R. Santhosh, Sampath Chinnam, Guddekoppa S. Ananthnag, Gbolahan O. Oduselu, Kumarappan Chidambaram, Nagaraju Kerru, Nagaraju Kottam, G. M. Madhu

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Identifying RAGE inhibitors as potential therapeutics for Alzheimer’s disease via integrated in-silico approaches by Inderjeet Bhogal, Vaishali Pankaj, Sudeep Roy

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Computational advances in the design and discovery of artemis inhibitors for radiosensitization in cancer therapy by Maryam Bashir, Usman Abdullah, Sadia Nazir, Farhan Siddique, Nasir Jalal

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In silico screening of naturally derived dietary compounds as potential butyrylcholinesterase inhibitors for Alzheimer’s disease treatment by Md. Tarikul Islam, Md. Aktaruzzaman, Chandan Barai, Farhan Ishrak Rafi, Al Riyad Hasan, Tasfiah Tasnim, Parvej Sarder, Ghadeer M. Albadrani, Muath Q. Al-Ghadi, Amany A. Sayed, Mohamed M. Abdel-Daim, Humayra Afroz Dona, Kishore Kumar Sarkar, Md. Obayed Raihan

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Novel inhibitors of dengue virus methyltransferase: discovery by in vitro-driven virtual screening of fucoidan analogues, its synthesis, characterization, and potential in-vitro an... by Kothai Ramalingam, Arul Balasubramanian, Saravanan Muniappan, Kalirajan Rajagopal, Nagappan Andiappan

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Pharmacoinformatics in identifying therapeutically important chemical species from Ayurvedic formulations employed in treating COVID-19 patients by Akash G. Kendre, Akash Dey, Ramadas Maganti, Sumit Srivastava, Sanjay M. Jachak, Prasad V. Bharatam

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Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simul... by Neha M. Mhetre, Aniket L. Bhatambrekar, D. Priya, Venkatesan Saravanan, Muthukumaradoss Kathiravan, Krishna S. Shevate, Kalirajan Rajagopal, Kalyani D. Asgaonkar, Trupti S. Chitre

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Bioinformatics and computational studies of marine natural products in identifying novel VEGFR-2 inhibitors for breast cancer treatment by Umar Yousuf, Humairah Tabasum, Urooj Un Nissa, Shazia Gul, Mushtaq A. Mir, Nasreena Bashir, Venkatramanan Varadharajan, Tanvir Ul Hassan Dar, Masood Ahmad Rizvi, Basharat Ahmad Bhat

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Computational Approaches to Predict Hepatitis B Virus Capsid Protein Mutations That Confer Resistance to Capsid Assembly Modulators by Gideon Tolufashe, Usha Viswanathan, John Kulp, Ju-Tao Guo

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In silico molecular studies of Phosphinogold(I) thiocarbohydrate complexes: insights into multi-target anticancer mechanisms by Alkhair Adam Khalil Mohamed, Isaac Asiamah, Ghazi Elamin, James Darkwa, Christian K. Adokoh

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Virtual Screening of Natural Compounds as Potential SARS-CoV-2 Main Protease Inhibitors: A Molecular Docking and Molecular Dynamics Simulation Guided Approach by Deepak K. Lokwani, Sangita R. Chavan, Aniket P. Sarkate, Prabhu M. Natarajan, Vidhya R. Umapathy, Shirish P. Jain

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Binding Mechanism of Inhibitors to CDK6 Deciphered by Multiple Independent Molecular Dynamics Simulations and Free Energy Predictions by Lifei Wang, Yan Wang, Lulu Zhang, Juan Zhao, Shiliang Wu, Zhiyong Yang

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Identifying Inhibitor-SARS-CoV2-3CL^pro Binding Mechanism Through Molecular Docking, GaMD Simulations, Correlation Network Analysis and MM-GBSA Calculations by Jianzhong Chen, Jian Wang, Wanchun Yang, Lu Zhao, Xiaoyan Xu

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Towards Understanding the Basis of Brucella Antigen–Antibody Specificity by Amika Sood, David R. Bundle, Robert J. Woods

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