Citations (43)
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Elham Sadat Mostafavi, Ahmad Asoodeh & Jamshidkhan Chamani. (2023) New insights on the binding of butyl-paraben to trypsin: experimental and computational approaches. Journal of Biomolecular Structure and Dynamics 41:20, pages 10302-10314.
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Md. Mehade Hasan, Ashish Chandra Das, Md. Rakib Hossain, Md. Kamal Hossain, Md. Abul Hossain, Budrun Neher & Farid Ahmed. (2022) The computational quantum mechanical investigation of the functionalized boron nitride nanocage as the smart carriers for favipiravir drug delivery: a DFT and QTAIM analysis. Journal of Biomolecular Structure and Dynamics 40:23, pages 13190-13206.
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Saira Nayab, Momin Khan, Yerim Cho & Hyosun Lee. (2022) Urease inhibition and anti-leishmanial properties of Zn(II) complexes of thiophenyl and furyl-derived C2-symmetric ligands. Journal of Coordination Chemistry 75:19-24, pages 2978-2999.
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Gopishankar Thirumoorthy, Sharma Pooja Tarachand, Praveen Nagella & Vasantha Veerappa Lakshmaiah. (2022) Identification of potential ZIKV NS2B-NS3 protease inhibitors from Andrographis paniculata: An insilico approach. Journal of Biomolecular Structure and Dynamics 40:21, pages 11203-11215.
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Hani S. H. Mohammed Ali, Hisham N. Altayb, Ahmad Firoz, Ahmed Atef Mohamed Bayoumi, Abdelfatteh El Omri & Kamel Chaieb. (2022) Inhibitory activity of marine sponge metabolites on SARS-CoV-2 RNA dependent polymerase: virtual screening and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics 40:20, pages 10191-10202.
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S. Ali Hashemi, Armita Kyani & S. Zahra Bathaie. (2022) The in silico mechanism of hVKOR interaction with acetaminophen and its metabolite, as well as N-acetyl cysteine: caution on application in COVID-19 patients. Journal of Biomolecular Structure and Dynamics 40:18, pages 8274-8285.
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Debasis Mitra, Devvret Verma, Bhaswatimayee Mahakur, Anshul Kamboj, Rakesh Srivastava, Sugam Gupta, Ajita Pandey, Bhawna Arora, Kumud Pant, P. Panneerselvam, Arabinda Ghosh, Durga P. Barik & Pradeep K. Das Mohapatra. (2022) Molecular docking and simulation studies of natural compounds of Vitex negundo L. against papain-like protease (PLpro) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in the world. Journal of Biomolecular Structure and Dynamics 40:12, pages 5665-5686.
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Ayyaz Khan, Mehboob Nawaz, Saeed Ullah, Irshad Ur Rehman, Abbas Khan, Shoaib Saleem, Nasib Zaman, Zabta Khan Shinwari, Muhammad Ali & Dong-Qing Wei. (2022) Core amino acid substitutions in HCV-3a isolates from Pakistan and opportunities for multi-epitopic vaccines. Journal of Biomolecular Structure and Dynamics 40:8, pages 3753-3768.
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Irfan Ahmad, Syed Shujait Ali, Bisma Zafar, Huma Farooque Hashmi, Ismail Shah, Shahzeb Khan, Muhammad Suleman, Mazhar Khan, Saif Ullah, Shahid Ali, Jafar Khan, Mohammad Ali, Abbas Khan & Dong-Qing Wei. (2022) Development of multi-epitope subunit vaccine for protection against the norovirus’ infections based on computational vaccinology. Journal of Biomolecular Structure and Dynamics 40:7, pages 3098-3109.
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Parth Sarthi Sen Gupta, Satyaranjan Biswal, Saroj Kumar Panda, Abhik Kumar Ray & Malay Kumar Rana. (2022) Binding mechanism and structural insights into the identified protein target of COVID-19 and importin-α with in-vitro effective drug ivermectin. Journal of Biomolecular Structure and Dynamics 40:5, pages 2217-2226.
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Aniket Sharma, Shubham Goyal, Arvind Kumar Yadav, Pawan Kumar & Lovely Gupta. (2022) In-silico screening of plant-derived antivirals against main protease, 3CLpro and endoribonuclease, NSP15 proteins of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 40:1, pages 86-100.
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Rohitash Yadav, Mohammed Imran, Puneet Dhamija, Dheeraj Kumar Chaurasia & Shailendra Handu. (2021) Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 39:17, pages 6617-6632.
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Santanu Sasidharan, Chandrabose Selvaraj, Sanjeev Kumar Singh, Vikash Kumar Dubey, Sachin Kumar, Arsenio M. Fialho & Prakash Saudagar. (2021) Bacterial protein azurin and derived peptides as potential anti-SARS-CoV-2 agents: insights from molecular docking and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 39:15, pages 5706-5721.
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Parth Sarthi Sen Gupta, Satyaranjan Biswal, Dipankar Singha & Malay Kumar Rana. (2021) Binding insight of clinically oriented drug famotidine with the identified potential target of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 39:14, pages 5327-5333.
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Abbas Khan, Syed Shujait Ali, Muhammad Tahir Khan, Shoaib Saleem, Arif Ali, Muhammad Suleman, Zainib Babar, Athar Shafiq, Mazhar Khan & Dong-Qing Wei. (2021) Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro). Journal of Biomolecular Structure and Dynamics 39:13, pages 4659-4670.
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Adnane Aouidate, Adib Ghaleb, Samir Chtita, Mohammed Aarjane, Abdellah Ousaa, Hamid Maghat, Abdelouahid Sbai, M’barek Choukrad, Mohammed Bouachrine & Tahar Lakhlifi. (2021) Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation. Journal of Biomolecular Structure and Dynamics 39:12, pages 4522-4535.
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Mark Tristan J. Quimque, Kin Israel R. Notarte, Rey Arturo T. Fernandez, Mark Andrew O. Mendoza, Rhenz Alfred D. Liman, Justin Allen K. Lim, Luis Agustin E. Pilapil, Jehiel Karsten H. Ong, Adriel M. Pastrana, Abbas Khan, Dong-Qing Wei & Allan Patrick G. Macabeo. (2021) Virtual screening-driven drug discovery of SARS-CoV2 enzyme inhibitors targeting viral attachment, replication, post-translational modification and host immunity evasion infection mechanisms. Journal of Biomolecular Structure and Dynamics 39:12, pages 4316-4333.
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Muhammad Hamza, Ashaq Ali, Suliman Khan, Saeed Ahmed, Zarlish Attique, Saad Ur Rehman, Ayesha Khan, Hussain Ali, Muhammad Rizwan, Anum Munir, Arshad Mehmood Khan, Faiza Siddique, Azhar Mehmood, Faisal Nouroz & Sajid Khan. (2021) nCOV-19 peptides mass fingerprinting identification, binding, and blocking of inhibitors flavonoids and anthraquinone of Moringa oleifera and hydroxychloroquine. Journal of Biomolecular Structure and Dynamics 39:11, pages 4089-4099.
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Chinmayee Choudhury. (2021) Fragment tailoring strategy to design novel chemical entities as potential binders of novel corona virus main protease. Journal of Biomolecular Structure and Dynamics 39:10, pages 3733-3746.
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Congcong Li, Jing Wang, Yi Li, Bo Chen, Jin Tao, Xiaoyan Wang, Hengzheng Yang, Yingrui Liu, Yi Tong & Weiwei Han. (2021) Molecular mechanisms of metal ions in regulating the catalytic efficiency of D-psicose 3-epimerase revealed by multiple short molecular dynamic simulations and free energy predictions. Journal of Biomolecular Structure and Dynamics 39:5, pages 1887-1897.
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Elmira Mohammadi, Karim Mahnam, Ali Jahanian-Najafabadi & Hamid Mir Mohammad Sadeghi. (2021) Design and production of new chimeric reteplase with enhanced fibrin affinity: a theoretical and experimental study. Journal of Biomolecular Structure and Dynamics 39:4, pages 1321-1333.
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Yao Houndonougbo, Bethany Pugh, Kandise VanWormer, Caitlin April & Nicholas Burgis. (2021) Structural dynamics of inosine triphosphate pyrophosphatase (ITPA) protein and two clinically relevant mutants: molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 39:4, pages 1236-1247.
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Mohammed Adnan Hasan, A. Carmel Mary Esther, Arjun Dey & Anoop Kumar Mukhopadhyay. (2020) A review on coronavirus survivability on material’s surfaces: present research scenarios, technologies and future directions. Surface Engineering 36:12, pages 1226-1239.
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Md. Nur-A-Alam, Mostofa Kamal Nasir, Mominul Ahsan, Md Abdul Based, Julfikar Haider & Marcin Kowalski. (2023) Ensemble classification of integrated CT scan datasets in detecting COVID-19 using feature fusion from contourlet transform and CNN. Scientific Reports 13:1.
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Abdullah R Alanzi, Mohammad K Parvez & Mohammed S Al-Dosari. (2023)
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identification of deep-sea fungal alkaloids as potential inhibitors of SARS-CoV-2, Delta and Omicron spikes
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Renjun Lv, Xueying Liu, Yue Zhang, Na Dong, Xiao Wang, Yao He, Hongmei Yue & Qingqing Yin. (2023) Pathophysiological mechanisms and therapeutic approaches in obstructive sleep apnea syndrome. Signal Transduction and Targeted Therapy 8:1.
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Abdullah R Alanzi, Mohammad K Parvez & Mohammed S Al-Dosari. (2023) Structure-based virtual identification of natural inhibitors of SARS-CoV-2 and its Delta and Omicron variant proteins. Future Virology 18:7, pages 421-438.
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Huizhen Ge, Chunchao Tang, Yiting Pan & Xiaojun Yao. (2023) Theoretical Studies on Selectivity of HPK1/JAK1 Inhibitors by Molecular Dynamics Simulations and Free Energy Calculations. International Journal of Molecular Sciences 24:3, pages 2649.
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Brahami Menaouer, Zoulikha Dermane, Nour El Houda Kebir & Nada Matta. (2022) Diabetic Retinopathy Classification Using Hybrid Deep Learning Approach. SN Computer Science 3:5.
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Mahsa Sherafatizangeneh, Chiako Farshadfar, Nooshin Mojahed, Akbar Noorbakhsh & Noeman Ardalan. (2022) Blockage of the Monoamine Oxidase by a Natural Compound to Overcome Parkinson’s Disease via Computational Biology. Journal of Computational Biophysics and Chemistry 21:03, pages 373-387.
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Madathilparambil V. Suresh, George Yalamanchili, Tejeshwar C. Rao, Sinan Aktay, Alex Kralovich, Yatrik M. Shah & Krishnan Raghavendran. (2022) Hypoxia‐inducible factor (HIF)‐1α‐induced regulation of lung injury in pulmonary aspiration is mediated through NF‐kB. FASEB BioAdvances 4:5, pages 309-328.
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Feyzi Sinan Tokalı, Parham Taslimi, İbrahim Hakkı Demircioğlu, Kıvılcım Şendil, Burak Tuzun & İlhami Gülçin. (2021) Novel phenolic Mannich base derivatives: synthesis, bioactivity, molecular docking, and ADME-Tox Studies. Journal of the Iranian Chemical Society 19:2, pages 563-577.
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Hooria Seyedhosseini Ghaheh, Shabnam Sajjadi, Fatemeh Shafiee, Ebrahim Barzegari, Fatemeh Moazen & Hamid Mir Mohammad Sadeghi. (2022) Rational design of a new variant of Reteplase with optimized physicochemical profile and large-scale production in Escherichia coli. World Journal of Microbiology and Biotechnology 38:2.
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Tanveer Ahmad, Tahir Rasheed, Majid Hussain & Komal Rizwan. (2021) Emergence of 2-Pyrone and Its Derivatives, from Synthesis to Biological Perspective: An Overview and Current Status. Topics in Current Chemistry 379:6.
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Hanie Alizadeh, Masoud Mirzaei, Amir Sh. Saljooghi, Vida Jodaian, Maryam Bazargan, Joel T. Mague, Rosa M. Gomila & Antonio Frontera. (2021)
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Youness El Bakri, El Hassane Anouar, Sajjad Ahmad, Amal A. Nassar, Mohamed Labd Taha, Joel T. Mague, Lhoussaine El Ghayati & El Mokhtar Essassi. (2021) Synthesis and Identification of Novel Potential Molecules Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach. Applied Biochemistry and Biotechnology 193:11, pages 3602-3623.
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Yayue Wang, Qiao Xiang, Qingfeng Zhou, Jingliang Xu & Dongli Pei. (2021) Mini Review: Advances in 2-Haloacid Dehalogenases. Frontiers in Microbiology 12.
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Liyasmin Mohanty, Chinmoy Mishra, Sukanta Kumar Pradhan, Smruti Ranjan Mishra & Gangadhar Nayak. (2021) Identification of novel polymorphism and in silico analysis of caprine DNAJB3 gene. Small Ruminant Research 203, pages 106492.
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Mathewos Anza, Milkyas Endale, Luz Cardona, Diego Cortes, Rajalakshmanan Eswaramoorthy, Jesus Zueco, Hortensia Rico, Maria Trelis & Belen Abarca. (2021) Antimicrobial Activity, in silico Molecular Docking, ADMET and DFT Analysis of Secondary Metabolites from Roots of Three Ethiopian Medicinal Plants. Advances and Applications in Bioinformatics and Chemistry Volume 14, pages 117-132.
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