Publications:  Santhosh Kumar Nagarajan

PubMed list of Santhosh K. Nagarajan
listed items: 18,  h-index: 7
update 11.03.2024

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  • Nagarajan SK, Piontek J (2024) Molecular dynamics simulations of claudin-10a and -10b ion channels: With similar architecture, different pore linings determine the opposite charge selectivity. Int. J. Mol. Sci. 25(6): 3161 (23 pages), doi: 10.3390/ijms25063161 (°IF 5.6)


  • Nagarajan SK, Klein S, Fadakar BS, Piontek J (2023) Claudin-10b cation channels in tight junction strands: Octameric-interlocked pore barrels constitute paracellular channels with low water permeability Comp. Struct. Biotechnol. J. 21: 1711-1727, doi: 10.1016/j.csbj.2023.02.009 (°IF 6.0)


  • Nagarajan SK, Babu S, Devaraju P, Sohn H, Madhavan T (2022) Structure and dynamics of the somatostatin receptor 3‐ligand binding in the presence of lipids examined using computational structural biology methods. Proteins Struct. Funct. Bioinf. 90(3): 704-719. DOI: 10.1002/prot.26267 (IF 2.9)

  • Babu S, Nagarajan SK, Sathish S, Negi VS, Sohn H, Madhavan T (2022) Identification of potent and selective JAK1 lead compounds through ligand-based drug design approaches. Front. Pharmacol. 13: 837369 (24 pages). DOI: 10.3389/fphar.2022.837369 (IF 5.6)

  • Kulkarni SA, Sellamuthu PS, Nagarajan SK; Madhavan T, Sadiku ER (2022) Antifungal activity of wild bergamot (Monarda fistulosa) essential oil against postharvest fungal pathogens of banana fruits. S. Afr. J. Bot. 144: 166-174. DOI: 10.1016/j.sajb.2021.08.019 (IF 3.1)

  • Sinha P, Arunachalam KD, Nagarajan SK, Madhavan T, Jayakumar AR, Saiyad Musthafa M (2022) Radio-protective efficacy of Gymnema sylvestre on Pangasius sutchi against gamma (60Co) irradiation. Int. J. Radiat. Biol. 98(2): 212-229. DOI: 10.1080/09553002.2022.1998701 (IF 2.6)


  • Nagarajan SK, Babu S, Kulkarni SA, Vadivelu A, Devaraju P, Sohn H, Madhavan T (2021) Understanding the influence of lipid bilayers and ligand molecules in determining the conformational dynamics of somatostatin receptor 2. Sci. Rep. 11(1):  7677 (16 pages). DOI: 10.1038/s41598-021-87422-5 (IF 5.0)

  • Sridharan S, Nagarajan SK, Venugopal K, Venkatasubbu GD (2021) Time-dependent conformational analysis of ALK5-lumican complex in presence of graphene and graphene oxide employing molecular dynamics and MMPBSA calculation. J. Biomol. Struct. Dyn. 40(13): 5932-5955. DOI: 10.1080/07391102.2021.1876772 (IF 5.2)


  • Nagarajan SK, Babu S, Sohn H, Madhavan T (2020) Molecular-level understanding of the somatostatin receptor 1 (SSTR1)-ligand binding: a structural biology study based on computational methods. ACS omega 5(33): 21145-21161, DOI: 10.1021/acsomega.0c02847 (IF 3.5)

  • Kulkarni SA, Nagarajan SK, Ramesh V, Palaniyandi V, Selvam SP, Madhavan T (2020) Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein. J. Mol. Struct. 1221: 128823. DOI: 10.1016/j.molstruc.2020.128823 (IF 3.2)


  • Babu S, Nagarajan SK, Madhavan T (2019) Understanding the structural features of JAK2 inhibitors: a combined 3D-QSAR, DFT and molecular dynamics study. Mol. Divers. 23(4): 845-874. DOI: 10.1007/s11030-018-09913-4 (IF 2.0)

  • Babu S, Nagarajan SK, Madhavan T (2019) Investigation of Empirical and Semi‐Empirical Charges to Study the Effects of Partial Charges on Quality and Prediction Accuracy in 3D-QSAR. ChemistrySelect 4(14): 3990-4002,  DOI: 10.1002/slct.201803387 (IF 1.8)


  • Nagarajan SK, Babu S, Sohn H, Devaraju P, Madhavan T (2018) Toward a better understanding of the interaction between somatostatin receptor 2 and its ligands: a structural characterization study using molecular dynamics and conceptual density functional theory. J. Biomol. Struct. Dyn. 37(12): 3081-3102. DOI: 10.1080/07391102.2018.1508368

  • Balasubramanian A, Bhattacharjee M, Sakthivel M, Thirumavalavan M, Madhavan T; Nagarajan SK, Palaniyandi V, Raman P (2018) Isolation, purification and characterization of proteinaceous fungal α-amylase inhibitor from rhizome of Cheilocostus speciosus (J. Koenig) CD Specht. Int. J. Biol. Macromol. 111: 39-51. DOI: 10.1016/j.ijbiomac.2017.12.158 (IF 4.8)


  • Nagarajan SK, Babu S, Madhavan T (2017) Theoretical analysis of somatostatin receptor 5 with antagonists and agonists for the treatment of neuroendocrine tumors. Mol. Divers. 21(2): 367-384. DOI: 10.1007/s11030-016-9722-7 (IF 2.2)

  • Nagarajan SK, Babu S, Sohn H, Devaraju P, Madhavan T (2017) 3D-QSAR studies on indole and 7-azoindole derivatives as ROCK-2 inhibitors: An integrative computational approach. Comput. Biol. Chem. 71: 104-116. DOI: 10.1016/j.compbiolchem.2017.10.005  (IF 1.4)


  • Babu S, Nagarajan SK, Lee SH, Madhavan T (2016) Structural characterization of human CRTh2: a combined homology modeling, molecular docking and 3D-QSAR-based in silico approach. Med. Chem. Res. 25(4): 653-671, DOI: 10.1007/s00044-016-1516-z (IF 1.3)

  • Babu S, Rupa M, Nagarajan SK, Sohn H, Madhavan T (2016) Molecular modeling study on diazine indole acetic acid derivatives for CRTH2 inhibitory activity. Comb. Chem. High Throughput Screen. 19(6): 444-460. DOI: 10.2174/1386207319666160502123759 (IF 1.0)