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Zabin K. Bagewadi, U. K. Aakanksha, Deepak A. Yaraguppi, T. M. Yunus Khan, Sanjay H. Deshpande, Manjunath Dammalli, Archana G. Revankar, Anudeep J. Savalagi & Shivaprakash V. Hiremath. (2023) Molecular docking and simulation studies against nucleoside diphosphate kinase (NDK) of Pseudomonas aeruginosa with secondary metabolite identified by genome mining from paenibacillusehimensis. Journal of Biomolecular Structure and Dynamics 41:22, pages 12610-12619.
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Chandan R.Chaithanya M. S.Aditya M.Kiran K. S.. (2023) Crystal structure determination, molecular docking and dynamics of arylidene cyanoacetates as potential JNK-3 inhibitors for Ischemia reperfusion injury. Journal of Biomolecular Structure and Dynamics 41:17, pages 8383-8391.
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Rutwick Surya Ulhas & Alok Malaviya. (2023) In-silico validation of novel therapeutic activities of withaferin a using molecular docking and dynamics studies. Journal of Biomolecular Structure and Dynamics 41:11, pages 5045-5056.
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G. Vamshi, Prasanth D. S. N. B. K.A. Sampath, Manjunath Dammalli, Pankaj Kumar, Gowrishankar B.S.Praveen Kumar Pasala, G. Somasekhar, Madhusudhana Chetty Challa, Ramesh Alluril & Venkata Ramireddy Narala. (2023) Possible cerebroprotective effect of citronellal: molecular docking, MD simulation and in vivo investigations. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Anvita Manjunath, G. V. Anoushka Chinmayi, Shruti Renganathan, Vivek Chandramohan & Sasmita Sabat. (2023) Antimicrobial activity of Geranyl acetate against cell wall synthesis proteins of P. aeruginosa and S. aureus using molecular docking and simulation. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-21.
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C. Inchara Moodbagil, Riaz Mahmood, H.M. Kumaraswamy, Vivek Chandramohan, Manjunath Dammalli, R. Sharath, P. Meghana, R. Sandeep Kumar Jain, N. Prashanth & J.R. Samartha. (2023) Identification of potential inhibitors of ATM kinase: pharmacoinformatics and molecular dynamics simulation approach. Molecular Simulation 49:5, pages 472-480.
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Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, M. Thirunavukkarasu, Ravi Trivedi & Brahmananda Chakraborty. (2023) Conformational, Reactivity Analysis, Wavefunction-Based Properties, Molecular Docking and Simulations of a Benzamide Derivative with Potential Antitumor Activity-DFT and MD Simulations. Polycyclic Aromatic Compounds 43:3, pages 2015-2031.
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Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary & S. Aayisha. (2023) DFT Conformational, Wavefunction Based Reactivity Analysis, Docking and MD Simulations of a Carboxamide Derivative with Potential Anticancer Activity. Polycyclic Aromatic Compounds 43:2, pages 1590-1601.
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P. Vennila, Jamelah S. Al-Otaibi, G. Venkatesh, Y. Sheena Mary, V. Raj, Nivedita Acharjee & P. Tamilselvi. (2023) Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents. Polycyclic Aromatic Compounds 0:0, pages 1-23.
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Ashish Malik, Mayank Kohli, Neethu Anju Jacob, Abhijit Kayal, T. Kiran Raj, Naveen Kulkarni & Vivek Chandramohan. (2023) In silico screening of phytochemical compounds and FDA drugs as potential inhibitors for NSP16/10 5' methyl transferase activity. Journal of Biomolecular Structure and Dynamics 41:1, pages 221-233.
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Jamelah S. Al-Otaibi, Y. Sheena Mary, Shiji Fazil, Y. Shyma Mary & S. Sarala. (2022) Modeling the structure and reactivity landscapes of a pyrazole-ammonium ionic derivative using wavefunction-dependent characteristics and screening for potential anti-inflammatory activity. Journal of Biomolecular Structure and Dynamics 40:21, pages 11190-11202.
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Pankaj Satapathy, Jeevan Kallur Prakash, V. Chirag Gowda, Sunil S. More, Muthuchelian K, Vivek Chandramohan & Farhan Zameer. (2022) Targeting Imd pathway receptor in Drosophila melanogaster and repurposing of phyto-inhibitors: structural modulation and molecular dynamics. Journal of Biomolecular Structure and Dynamics 40:4, pages 1659-1670.
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K. Archana Vasuki, H. Jemmy Christy, Vivek Chandramohan & Daniel Alex Anand. (2021) Study of mangal based naphthoquinone derivatives anticancer potential towards chemo-resistance related Never in mitosis gene A-related kinase 2-Insilico approach. Molecular Simulation 47:13, pages 1078-1092.
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D. S. N. B. K. Prasanth, Manikanta Murahari, Vivek Chandramohan, Siva Prasad Panda, Lakshmana Rao Atmakuri & Chakravarthi Guntupalli. (2021) In silico identification of potential inhibitors from Cinnamon against main protease and spike glycoprotein of SARS CoV-2. Journal of Biomolecular Structure and Dynamics 39:13, pages 4618-4632.
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D. S. N. B. K. Prasanth, Manikanta Murahari, Vivek Chandramohan, Gangadharappa Bhavya, Atmakuri Lakshmana Rao, Siva Prasad Panda, G. S. N. Koteswara Rao, Guntupalli Chakravarthi, Nayudu Teja, Peddireddy Suguna Rani, Gummadi Ashu, Chittiprolu Purnadurganjali, Puvvala Akhil, Gorriputti Vedita Bhavani & Tirumalasetti Jaswitha. (2021) In-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors. Molecular Simulation 47:6, pages 457-470.
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Pavani K, D S. N. B. K. Prasanth, Murthy K. R. Shadakshara, Sheikh F. Ahmad, Ramanjaneyulu Seemaladinne, Mithun Rudrapal & Praveen Kumar Pasala. (2023) Citronellal as a Promising Candidate for Alzheimer’s Disease Treatment: A Comprehensive Study on In Silico and In Vivo Anti-Acetylcholine Esterase Activity. Metabolites 13:11, pages 1133.
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