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Francisca Joseli Freitas de Sousa, Francisca Fernanda Nunes Azevedo, Francisco Lucas Santos de Oliveira, Jaqueline Vieira Carletti, Valder Nogueira Freire & Geancarlo Zanatta. (2023) Quantum biochemistry description of PI3Kα enzyme bound to selective inhibitors. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-11.
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Ganesh Shelake, Shraddha Baviskar, Amrita Kumari Panda, Sunetra Solankure, Komal Pandey, Siddheshwar Chauthe & Santosh Kumar Behera. (2023) Exploring the rare variants associated with Type 2 Diabetes Mellitus in Indian population and its disease-drug association studies: an in-silico approach. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-16.
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John Marshal Jayaraj & Karthikeyan Muthusamy. (2023) Role of deleterious nsSNPs of klotho protein and their drug response: a computational mechanical insights. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-11.
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Saravanan Kandasamy, Manikandan Selvaraj, Karthikeyan Muthusamy, Naveena Varadaraju, Srinivasan Kannupal, Ashok Kumar Sekar & Ravikumar Vilwanathan. (2023) Structural exploration of common pharmacophore based berberine derivatives as novel histone deacetylase inhibitor targeting HDACs enzymes. Journal of Biomolecular Structure and Dynamics 41:5, pages 1690-1703.
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Hemavathy Nagarajan & Umashankar Vetrivel. (2022) Deciphering the structural and functional impact of missense mutations in Egr1-DNA interacting interface: an integrative computational approach. Journal of Biomolecular Structure and Dynamics 40:22, pages 11758-11770.
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Ahmed L. Alaofi. (2022) Exploring structural dynamics of the MERS-CoV receptor DPP4 and mutant DPP4 receptors. Journal of Biomolecular Structure and Dynamics 40:2, pages 752-763.
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Mubashir Hassan, Sara Zahid, Saba Shahzadi, Erum Malik, Sumera Zaib, Jamshed Iqbal, Saba Shamim & Arif Malik. (2022) Mechanistic insight of DACH1 receptor in the development of carcinoma insurgence through MD simulation studies. Journal of Biomolecular Structure and Dynamics 40:2, pages 742-751.
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John Marshal Jayaraj, Everlyne Reteti, Chandrasekhar Kesavan & Karthikeyan Muthusamy. (2021) Structural insights on vitamin D receptor and screening of new potent agonist molecules: structure and ligand-based approach. Journal of Biomolecular Structure and Dynamics 39:11, pages 4148-4159.
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Srabanti Jana & Sushil Kumar Singh. (2020) Identification of human tau-tubulin kinase 1 inhibitors: an integrated e-pharmacophore-based virtual screening and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics 38:3, pages 886-900.
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Surya Narayan Rath, Lingaraja Jena & Manorama Patri. (2020) Understanding ligands driven mechanism of wild and mutant aryl hydrocarbon receptor in presence of phytochemicals combating Parkinson’s disease: an in silico and in vivo study. Journal of Biomolecular Structure and Dynamics 38:3, pages 807-826.
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Lakshmanan Loganathan, Jeyanthi Sankar, Kannan Rajendran & Karthikeyan Muthusamy. Theoretical investigation on known renin inhibitors and generation of ligand-based pharmacophore models for hypertension treatment. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-10.
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René St-Arnaud & Glenville Jones. 2024. Feldman and Pike' s Vitamin D. Feldman and Pike' s Vitamin D
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Sobia Ahsan Halim, Muhammad Waqas, Ajmal Khan, Hanan A. Ogaly, Gehan Othman & Ahmed Al-Harrasi. (2023) Identification of potential agonist-like molecules for α2-adrenergic receptor by multi-layer virtual screening to combat sinusitis. Computers in Biology and Medicine 167, pages 107693.
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Ekta SHIRBHATE, Jaiprakash PANDEY, Vijay Kumar PATEL, Ravichandran VEERASAMY & Harish RAJAK. (2023) Exploration of Structure-Activity Relationship Using Integrated Structure and Ligand Based Approach: Hydroxamic Acid-Based HDAC Inhibitors and Cytotoxic Agents. Turkish Journal of Pharmaceutical Sciences 20:4, pages 270-284.
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Jayaraj John Marshal, Beena Briget Kuriakose, Amani Hamed Alhazmi & Karthikeyan Muthusamy. (2023) Mechanistic insights into the role of vitamin D and computational identification of potential lead compounds for Parkinson's disease. Journal of Cellular Biochemistry 124:3, pages 434-445.
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Ali K. Alshabrawy, Yingjie Cui, Cyan Sylvester, Dongqing Yang, Emilio S. Petito, Kate R. Barratt, Rebecca K. Sawyer, Jessica K. Heatlie, Ruhi Polara, Matthew J. Sykes, Gerald J. Atkins, Shane M. Hickey, Michael D. Wiese, Andrea M. Stringer, Zhaopeng Liu & Paul H. Anderson. (2022) Therapeutic Potential of a Novel Vitamin D3 Oxime Analogue, VD1-6, with CYP24A1 Enzyme Inhibitory Activity and Negligible Vitamin D Receptor Binding. Biomolecules 12:7, pages 960.
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Jiatong Wen, Heng Zhang, Churen Meng, Di Zhou, Gang Chen, Jian Wang, Yang Liu, Lei Yuan & Ning Li. (2022) Computational investigation of adenosine 5′-(α,β-methylene)-diphosphate (AMPCP) derivatives as ecto-5′-nucleotidase (CD73) inhibitors by using 3D-QSAR, molecular docking, and molecular dynamics simulations. Structural Chemistry 33:2, pages 457-478.
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S. Saranyadevi. (2021) Repurposing natural compounds as potent inhibitors of β-catenin: an integrative in-silico approaches. Network Modeling Analysis in Health Informatics and Bioinformatics 10:1.
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John Marshal Jayaraj, Beena Briget Kuriakose, Amani Hamad Alhazmi & Karthikeyan Muthusamy. (2021)
Structural and functional insights on vitamin D receptor and
CYP24A1
deleterious single nucleotide polymorphisms: A computational and pharmacogenomics perpetual approach
. Cell Biochemistry and Function 39:7, pages 874-885.
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Neha Gupta, Saurav Kumar Choudhary, Neeta Bhagat, Muthusamy Karthikeyan & Archana Chaturvedi. (2021) In Silico Prediction, Molecular Docking and Dynamics Studies of Steroidal Alkaloids of Holarrhena pubescens Wall. ex G. Don to Guanylyl Cyclase C: Implications in Designing of Novel Antidiarrheal Therapeutic Strategies. Molecules 26:14, pages 4147.
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Shriya K. Patel, Mouhamad Khoder, Matthew Peak & Mohamed A. Alhnan. (2021) Controlling drug release with additive manufacturing-based solutions. Advanced Drug Delivery Reviews 174, pages 369-386.
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