Publications in peer reviewed journals

#         Remya, C., Variyar, E.J., Omkumar, R.V., Sadasivan, C., Dileep, K.V., 2023. Unveiling the Molecular Basis of Lobeline's Allosteric Regulation of NMDAR: Insights from Molecular Modeling. Scientific Reports, https://doi.org/10.1038/s41598-023-49835-2.

#         Remya, C., Dileep, K.V., Variyar, E.J., Omkumar, R.V., Sadasivan, C., Dileep, K.V.,Babu, A., John, M., Liji, M.J., Maria, E., Bhasker, S.J., Binukumar, B.K., Sajith, A.M., Reddy, E.K., Dileep, K.V., Sunil, 2023. Lobeline: A multifunctional alkaloid modulates cholinergic and glutamatergic activities. IUBMB Life, 75(10), pp. 844-855.

#         Balaram, N., Jose, J., Gafoor, A., Balachandran, S., Saritha, F., Dileep, K.V., Balan, S., 2023. Acetazolamide responsive early-onset absence epilepsy and ataxia in a toddler with a KCNA2 genetic variant; a case report. Seizure: European Journal of Epilepsy, 110, pp 157-159.

#         3. Liggri, P.G.V., Pérez-Garrido, A., Tsitsanou, K.E., Dileep, K.V., Michaelakis, A., Papachristos, D.P., Pérez-Sánchez, H., Zographo. S.E., 2023. 2D finger-printing and molecular docking studies identified potent mosquito repellents targeting odorant binding protein 1. Insect Biochemistry and Molecular Biology. 157: pp 103961.

#         1. Hima, S., Remya, C., Sadasivan, C., Dileep, K.V., 2023. Carboxylic acid derivatives suppress the growth of Aspergillus flavus through the inhibition of fungal alpha-amylase. Journal of Biomolecular Structure and Dynamics, https://doi.org/10.1080/07391102.2023.2214235.

#         Babu, A., John, M., Liji, M.J., Maria, E., Bhasker, S.J., Binukumar, B.K., Sajith, A.M., Reddy, E.K., Dileep, K.V., Sunil, K., 2023. 5 Sub-pocket-focused designing of tacrine derivatives as potential acetylcholinesterase inhibitors. Computers in Biology and Medicine, https://doi.org/10.1016/j.compbiomed.2023.106666.

#         Saritha, F., Aiswarya, N., Aswath Kumar, R., Dileep, K.V., 2023. Structural analysis and ensemble docking revealed the binding modes of selected progesterone receptor modulators. Journal of Biomolecular Structure and Dynamics, https://doi.org/10.1080/07391102.2023.2166999.

#         Aiswarya, N., Chandran Remya, Remashree, A.B., Sadasivan, C., Dileep, K.V., 2022. Binding of rosmarinic acid curcumin and capsaicin with PLA2: A comparative study. Biochemical and Biophysical Research Communications, 626, pp.197-191.

#         Dileep, K.V., Ihara, K., Mishima-Tsumagari, C., Kukimoto-Niino, M., Yonemochi, M., Hanada, K., Shirouzu, M. and Zhang, K.Y., 2022. Crystal structure of human acetylcholinesterase in complex with tacrine: Implications for drug discovery. International Journal of Biological Macromolecules, 210, pp.172-181.

#         Gupta, P., Kadamberi, I.P., Mittal, S., Tsaih, S., George, J., Kumar, S., Vijayan, D.K., Geethadevi, A., Parashar, D., Topchyan, P., McAlarnen, L., Volkman, B.F., Cui, W., Zhang, K.Y.J., Di Vizio, D., Chaluvally-Raghavan, P. and Pradeep, S. (2022). Tumor Derived Extracellular Vesicles Drive T Cell Exhaustion in Tumor Microenvironment through Sphingosine Mediated Signaling and Impacting Immunotherapy Outcomes in Ovarian Cancer. Advanced Science, 9(14), p.2104452.

#         Chandran, R. and Dileep, K.V., 2021. Exploring the binding mode of PQ912 against secretory glutaminyl cyclase through systematic exploitation of conformational ensembles. Chemical Biology & Drug Design, 98(5), pp.850-856.

#         Janezic, M., Dileep, K.V. and Zhang, K.Y., 2021. A multidimensional computational exploration of congenital myasthenic syndrome causing mutations in human choline acetyltransferase. Journal of Cellular Biochemistry, 122(8), pp.787-800.

#         Balan, S., Iwayama, Y., Ohnishi, T., Fukuda, M., Shirai, A., Yamada, A., Weirich, S., Schuhmacher, M.K., Dileep, K.V., Endo, T. and Hisano, Y., 2021. A loss-of-function variant in SUV39H2 identified in autism-spectrum disorder causes altered H3K9 trimethylation and dysregulation of protocadherin beta-cluster genes in the developing brain. Molecular Psychiatry, pp.1-10.

#         Viswanadhapalli, S., Dileep, K.V., Zhang, K.Y., Nair, H.B. and Vadlamudi, R.K., 2021. Targeting LIF/LIFR signaling in cancer. Genes & Diseases.

#         Remya, C., Dileep, K.V., Variyar, E.J., Zhang, K.Y., Omkumar, R.V. and Sadasivan, C., 2021. Chemical similarity assisted search for acetylcholinesterase inhibitors: molecular modeling and evaluation of their neuroprotective properties. International Journal of Biological Macromolecules, 174, pp.466-476.

#         Dileep, K.V., Sakai, N., Ihara, K., Kato-Murayama, M., Nakata, A., Ito, A., Sivaraman, D.M., Shin, J.W., Yoshida, M., Shirouzu, M. and Zhang, K.Y., 2021. Piperidine-4-carboxamide as a new scaffold for designing secretory glutaminyl cyclase inhibitors. International Journal of Biological Macromolecules, 170, pp.415-423.

#         Remya, C., Dileep, K.V., Reddy, E.K., Mantosh, K., Lakshmi, K., Jacob, R.S., Sajith, A.M., Variyar, E.J., Anwar, S., Zhang, K.Y. and Sadasivan, C., 2021. Neuroprotective derivatives of tacrine that target NMDA receptor and acetyl cholinesterase Design, synthesis and biological evaluation. Computational and structural biotechnology journal, 19, pp.4517-4537.

#         Yue, X., Wu, F., Wang, J., Kim, K., Santhamma, B., Dileep, K.V., Zhang, K.Y., Viswanadhapalli, S., Vadlamudi, R.K., Ahmed, G. and Feng, Z., 2020. EC330, a small-molecule compound, is a potential novel inhibitor of LIF signaling. Journal of molecular cell biology, 12(6), pp.477-480.

#         Shabeer Ali, H., Ajesh, K., Dileep, K.V., Prajosh, P. and Sreejith, K., 2020. Structural characterization of Kannurin isoforms and evaluation of the role of beta-hydroxy fatty acid tail length in functional specificity. Scientific reports, 10(1), pp.1-12.

#         Vijayan, D. and Chandra, R., 2020. Amyloid beta hypothesis in Alzheimer's disease: major culprits and recent therapeutic strategies. Current Drug Targets, 21(2), pp.148-166.

#         Krishnan, N., Perumal, D., Atchimnaidu, S., Harikrishnan, K.S., Golla, M., Kumar, N.M., Kalathil, J., Krishna, J., Vijayan, D.K. and Varghese, R., 2020. Galactose Grafted 2D Nanosheets from the Self Assembly of Amphiphilic Janus Dendrimers for the Capture and Agglutination of Escherichia coli. Chemistry A European Journal, 26(5), pp.1037-1041.

#         Dileep, K.V., Ashok, S., Remya, C., Dharmendra, K.Y., Perez-Sanchez, H. and Sadasivan, C., 2020. Indole fragments for the design of lead molecules against pancreatitis. Journal of Biomolecular Structure and Dynamics, 38(1), pp.263-267.

#         Mhaske, A., Dileep, K.V., Kumar, M., Poojary, M., Pandhare, K., Zhang, K.Y., Scaria, V. and Binukumar, B.K., 2020. ATP7A Clinical Genetics Resource A comprehensive clinically annotated database and resource for genetic variants in ATP7A gene. Computational and Structural Biotechnology Journal, 18, pp.2347-2356.

#         Nair, H.B., Santhamma, B., Dileep, K.V., Binkley, P., Acosta, K., Zhang, K.Y., Schenken, R. and Nickisch, K., 2019. EC313 a tissue selective SPRM reduces the growth and proliferation of uterine fibroids in a human uterine fibroid tissue xenograft model. Scientific reports, 9(1), pp.1-9.

#         Vijayan, D.K. and Zhang, K.Y., 2019. Human glutaminyl cyclase: structure, function, inhibitors and involvement in Alzheimers disease. Pharmacological Research, 147, p.104342.

#         Viswanadhapalli, S., Luo, Y., Sareddy, G.R., Santhamma, B., Zhou, M., Li, M., Ma, S., Sonavane, R., Pratap, U.P., Altwegg, K.A. and Li, X., 2019. EC359: a first in class small molecule inhibitor for targeting oncogenic LIFR signaling in triple negative breast cancer. Molecular cancer therapeutics, 18(8), pp.1341-1354.

#         Dileep, K.V., Nithiyanandan, K. and Remya, C., 2018. Binding of acarbose, an anti-diabetic drug to lysozyme a combined structural and thermodynamic study. Journal of Biomolecular Structure and Dynamics, 36(13), pp.3354-3361.

#         Dileep, K.V., Remya, C., Tintu, I., Mandal, P.K., Karthe, P., Haridas, M. and Sadasivan, C., 2018. Crystal structure of phospholipase A2 in complex with 1-naphthaleneacetic acid. IUBMB life, 70(10), pp.995-1001.

#         Haris, P., Mary, V., Aparna, P., Dileep, K.V. and Sudarsanakumar, C., 2017. A comprehensive approach to ascertain the binding mode of curcumin with DNA. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 175, pp.155-163.

#         Remya, C., Dileep, K.V., Variayr, E.J. and Sadasivan, C., 2016. An in silico guided identification of nAChR agonists from Withania somnifera. Frontiers in Life Science, 9(3), pp.201-213.

#         Nair, H.B., Santhamma, B., Krishnegowda, N.K., Dileep, K.V. and Nickisch, K.J., 2016. Effects of combination of estradiol with selective progesterone receptor modulators (SPRMs) on human breast cancer cells in vitro and in vivo. PloS one, 11(3), p.e0151182.

#         Reddy, E.K., Remya, C., Sajith, A.M., Dileep, K.V., Sadasivan, C. and Anwar, S., 2016. Functionalised dihydroazo pyrimidine derivatives from Morita Baylis Hillman acetates synthesis and studies against acetylcholinesterase as its inhibitors. RSC advances, 6(81), pp.77431-77439.

#         Dileep, K.V., Vijeesh, V. and Remya, C., 2016. Rational design and interaction studies of combilexins towards duplex DNA. Molecular BioSystems, 12(3), pp.860-867.

#         Tomy, M.J., Sharanya, C.S., Dileep, K.V., Prasanth, S., Sabu, A., Sadasivan, C. and Haridas, M., 2015. Derivatives form better lipoxygenase inhibitors than piperine in vitro and in silico study. Chemical Biology & Drug Design, 85(6), pp.715-721.

#         Dileep, K.V., Remya, C., Tintu, I., Haridas, M. and Sadasivan, C., 2015. Binding of NDGA and morin with phospholipase A2: experimental and computational evidences. Molecular Simulation, 41(4), pp.281-286.

#         Aravind, S.R., Joseph, M.M., George, S.K., Dileep, K.V., Varghese, S., Rose-James, A., Balaram, P., Sadasivan, C. and Sreelekha, T.T., 2015. TRAIL-based tumor sensitizing galactoxyloglucan, a novel entity for targeting apoptotic machinery. The international journal of biochemistry & cell biology, 59, pp.153-166.

#         Dileep, K.V., Remya, C., Cerezo, J., Fassihi, A., Perez-Sanchez, H. and Sadasivan, C., 2015. Comparative studies on the inhibitory activities of selected benzoic acid derivatives against secretory phospholipase A 2, a key enzyme involved in the inflammatory pathway. Molecular BioSystems, 11(7), pp.1973-1979.

#         Dileep, K.V., Remya, C., Tintu, I. and Sadasivan, C., 2014. Interactions of selected indole derivatives with COX-2 and their in silico structure modifications towards the development of novel NSAIDs. Journal of Biomolecular Structure and Dynamics, 32(11), pp.1855-1863.

#         Remya, C., Dileep, K.V., Tintu, I., Variyar, E.J. and Sadasivan, C., 2014. Flavanone glycosides as acetylcholinesterase inhibitors: computational and experimental evidence. Indian journal of pharmaceutical sciences, 76(6), p.567.

#         Tomy, M.J., Dileep, K.V., Prasanth, S., Preethidan, D.S., Sabu, A., Sadasivan, C. and Haridas, M., 2014. Cuminaldehyde as a lipoxygenase inhibitor in vitro and in silico validation. Applied biochemistry and biotechnology, 174(1), pp.388-397.

#         Tintu, I., Abhilash, J., Dileep, K.V., Augustine, A., Haridas, M. and Sadasivan, C., 2014. A Lectin from S patholobus parviflorus Inhibits A spergillus flavus a-Amylase Enzyme Kinetics and Thermodynamic Studies. Chemical biology & drug design, 84(1), pp.116-122.

#         Dileep, K.V., Remya, C., Tintu, I., Haridas, M. and Sadasivan, C., 2014. Inhibitory activity of IAA and IBA against lipoxygenase: in silico and in vitro validation. Molecular Simulation, 40(5), pp.418-422.

#         Dileep, K.V., Remya, C., Tintu, I. and Sadasivan, C., 2013. Designing of multi-target-directed ligands against the enzymes associated with neuroinflammation: an in silico approach. Frontiers in Life Science, 7(3-4), pp.174-185.

#         Dileep, K.V., Remya, C., Tintu, I. and Sadasivan, C., 2013. Inhibition, ADME and structure based modification of IAA and IBA against acetylcholinesterase: an attempt towards new drug development for Alzheimer's disease. Frontiers in Life Science, 7(3-4), pp.164-173.

#         Abhilash, J., Dileep, K.V., Palanimuthu, M., Geethanandan, K., Sadasivan, C. and Haridas, M., 2013. Metal ions in sugar binding, sugar specificity and structural stability of Spatholobus parviflorus seed lectin. Journal of molecular modeling, 19(8), pp.3271-3278.

#         Nair, H.B., Dileep, K.V., Kelly, M., Hardin, E., 2013. Approaches in the Chemoprevention of Breast Cancer. Journal of Cancer Science & Therapy 5, pp. 282-288.

#         Bhaskaran, S., Dileep, K.V., Deepa, S.S., Sadasivan, C., Klausner, M., Krishnegowda, N.K., Tekmal, R.R., VandeBerg, J.L. and Nair, H.B., 2013. Gossypin as a novel selective dual inhibitor of V-RAF murine sarcoma viral oncogene homolog B1 and cyclin-dependent kinase 4 for melanoma. Molecular cancer therapeutics, 12(4), pp.361-372.

#         Dileep, K.V., Remya, C., Tintu, I., Haridas, M. and Sadasivan, C., 2013. Interactions of selected indole derivatives with phospholipase A2: in silico and in vitro analysis. Journal of molecular modeling, 19(4), pp.1811-1817.

#         Aparna, V., Dileep, K.V., Sadasivan, C. and Haridas, M., 2013. Computational and thermodynamic analyses of the phospholipase A2 inhibition by erucic acid and linoleic acid. Medicinal Chemistry Research, 22(3), pp.1102-1106.

#         Remya, C., Dileep, K.V., Tintu, I., Variyar, E.J. and Sadasivan, C., 2013. In vitro inhibitory profile of NDGA against AChE and its in silico structural modifications based on ADME profile. Journal of molecular modeling, 19(3), pp.1179-1194.

#         Dileep, K.V., Tintu, I., Remya, C., Haridas, M. and Sadasivan, C., 2012. Studies of IAA and IBA as fungal a-amylase inhibitors using enzyme kinetics, molecular modeling and thermodynamics. Starch-Starke, 64(12), pp.991-995.

#         Remya, C., Dileep, K.V., Tintu, I., Variyar, E.J. and Sadasivan, C., 2012. Design of potent inhibitors of acetylcholinesterase using morin as the starting compound. Frontiers in Life Science, 6(3-4), pp.107-117.

#         Remya, C., Dileep, K.V., Tintu, I., Variyar, E.J. and Sadasivan, C., 2012. An in silico approach for the identification of inhibitors against Acetylcholinesterase. Medicinal Chemistry Research, 21(10), pp.2779-2787.

#         Tintu, I., Dileep, K.V., Augustine, A. and Sadasivan, C., 2012. An isoquinoline alkaloid, berberine, can inhibit fungal alpha amylase: enzyme kinetic and molecular modeling studies. Chemical Biology & Drug Design, 80(4), pp.554-560.

#         Aparna, V., Dileep, K.V., Mandal, P.K., Karthe, P., Sadasivan, C. and Haridas, M., 2012. Anti-inflammatory property of n-hexadecanoic acid: structural evidence and kinetic assessment. Chemical biology & drug design, 80(3), pp.434-439.

#         Tintu, I., Dileep, K.V., Remya, C., Augustine, A. and Sadasivan, C., 2012. 6-Gingerol inhibits fungal alpha amylase: Enzyme kinetic and molecular modeling studies. Starch-Starke, 64(8), pp.607-612.

#         Dileep, K.V., Tintu, I., Mandal, P.K., Karthe, P., Haridas, M. and Sadasivan, C., 2012. Binding to PLA2 May Contribute to the Anti-Inflammatory Activity of Catechol. Chemical biology & drug design, 79(1), pp.143-147.

#         Dileep, K.V., Tintu, I., Vinod, N.V., Saliha, P.P. and Sadasivan, C., 2011. Role of invariant water molecules in retaining the active site geometry of Beta lactamase: a molecular dynamics simulation study. Molecular Simulation, 37(15), pp.1234-1238.

#         Dileep, K.V., Tintu, I., Mandal, P.K., Karthe, P., Haridas, M. and Sadasivan, C., 2011. Crystal structure of porcine pancreatic phospholipase A2 in complex with 2-methoxycyclohexa-2-5-diene-1, 4-dione. Frontiers in Life Science, 5(3-4), pp.135-139.

#         Dileep, K.V., Tintu, I. and Sadasivan, C., 2011. Molecular docking studies of curcumin analogs with phospholipase A2. Interdisciplinary Sciences: Computational Life Sciences, 3(3), pp.189-197.

#         Vinod, N.V., Shijina, R., Dileep, K.V. and Sadasivan, C., 2010. Inhibition of beta-lactamase by 1, 4-naphthalenedione from the plant Holoptelea integrifolia. Applied biochemistry and biotechnology, 160(6), pp.1752-1759.

Publications as Book Chapters

#         K.V. Dileep, Venom as a Drug. pp 197-204, Trends in Bioinformatics. Pointer publishers, Jaipur. ISBN 81-7132- 461-4.

#         K.V. Dileep, J Abhilash, A Sabu, C Sadasivan and M Haridas. Modeling of Tannin acyl hydrolase. pp 188-199, Chemistry of Polyphenols. CiBET Publishers. ISBN 978-81-920782-0-5.