References
- Birchard, G. F., & Black, C. P. (1986). Effect of carbonic anhydrase inhibition on blood acid-base balance in the chicken embryo. Poultry Science, 65(9), 1811–1813. https://doi.org/10.3382/ps.0651811
- Bowers, K. J., Edmond, C., Huafeng, X., Dror, R. O., Eastwood, M. P., Gregersen, B. A., Klepeis, J. L., Istvan, K., Moraes, M. A., Sacerdoti, F. D., Salmon, J. K., Yibing, S., Shaw, D. E. (2006). Scalable algorithms for molecular dynamics simulations on commodity clusters. Proceedings of the ACM/IEEE Conference on Supercomputing (SC06), Tampa, FL, November 11–17.
- Bozorgmehr, M. R., & Housaindokht, M. R. (2010). Effects of sodium dodecyl sulfate concentration on the structure of bovine carbonic anhydrase: Molecular dynamics simulation approach. Romanian Journal of Biochemistry, 47, 3–15.
- Bureau of Indian Standards. (2012). Indian Standard drinking water-specification (2nd rev., p. 2). Bureau of Indian Standards.
- Darden, T., York, D., & Pedersen, L. (1993). Particle mesh Ewald: An N logðNÞ method for Ewald sums in large systems. Journal of Chemical Physics, 98(12), 10089–10092. https://doi.org/10.1063/1.464397
- Dassault Systèmes BIOVIA. (2019). Discovery studio, version 16.1, Dassault Systèmes.
- Del Bello, L. (2020). Fluorosis: An ongoing challenge for India. The Lancet. Planetary Health, 4(3), e94–e95. https://doi.org/10.1016/S2542-5196(20)30060-7
- Ekinci, D., Karagoz, L., Ekinci, D., Senturk, M., & Supuran, C. T. (2013). Carbonic anhydrase inhibitors: In vitro inhibition of α isoforms (hCA I, hCA II, bCA III, hCA IV) by flavonoids. Journal of Enzyme Inhibition and Medicinal Chemistry, 28(2), 283–288. https://doi.org/10.3109/14756366.2011.643303
- Fidan, İ., Salmas, R. E., Arslan, M., Şentürk, M., Durdagi, S., Ekinci, D., Şentürk, E., Coşgun, S., & Supuran, C. T. (2015). Carbonic anhydrase inhibitors: Design, synthesis, kinetic, docking and molecular dynamics analysis of novel glycine and phenylalanine sulfonamide derivatives. Bioorganic & Medicinal Chemistry, 23(23), 7353–7358. https://doi.org/10.1016/j.bmc.2015.10.009
- Fisher, S. Z., Maupin, C. M., Budayova-Spano, M., Govindasamy, L., Tu, C., Agbandje-McKenna, M., Silverman, D. N., Voth, G. A., & McKenna, R. (2007). Atomic crystal and molecular dynamics simulation structures of human carbonic anhydrase II: Insights into the proton transfer mechanism. Biochemistry, 46(11), 2930–2937. https://doi.org/10.1021/bi062066y
- Forli, W., Halliday, S., Belew, R., & Olson, A. J. (2012). AutoDock version 4.2. Journal of Medicinal Chemistry, 55(2), 623–638.
- Gordon, B., Mackay, R., & Rehfuess, E. (Eds.) (2004). Inheriting the world: The atlas of children’s health and the environment. World Health Organization.
- Güzel-Akdemir, Ö., Angeli, A., Demir, K., Supuran, C. T., & Akdemir, A. (2018). Novel thiazolidinone-containing compounds, without the well-known sulphonamide zinc-binding group acting as human carbonic anhydrase IX inhibitors. Journal of Enzyme Inhibition and Medicinal Chemistry, 33(1), 1299–1308. https://doi.org/10.1080/14756366.2018.1499628
- Jarvis, H. G., Heslop, P., Kisima, J., Gray, W. K., Ndossi, G., Maguire, A., & Walker, R. W. (2013). Prevalence and aetiology of juvenile skeletal fluorosis in the south‐west of the Hai district, Tanzania – A community‐based prevalence and case–control study. Tropical Medicine & International Health, 18(2), 222–229. https://doi.org/10.1111/tmi.12027
- John, A., Sivashanmugam, M., Umashankar, V., & Natarajan, S. K. (2017). Virtual screening, molecular dynamics, and binding free energy calculations on human carbonic anhydrase IX catalytic domain for deciphering potential leads. Journal of Biomolecular Structure & Dynamics, 35(10), 2155–2168. https://doi.org/10.1080/07391102.2016.1207565
- Khandare, A. L. (2018). Tamarind fruit extract ameliorates fluoride toxicity by upregulating carbonic anhydrase II: A mechanistic study. Fluoride, 51(2), 137–152.
- Khandare, A. L., Kumar, P. U., & Lakshmaiah, N. (2000). Beneficial effect of tamarind ingestion on fluoride toxicity in dogs. Fluoride, 33(1), 33–38.
- Khandare, A. L., Kumar, P. U., Shanker, R. G., Venkaiah, K., & Lakshmaiah, N. (2004). Additional beneficial effect of tamarind ingestion over defluoridated water supply to adolescent boys in a fluorotic area. Nutrition, 20(5), 433–436. https://doi.org/10.1016/j.nut.2004.01.007
- Khandare, A. L., Rao, G. S., & Lakshmaiah, N. (2002). Effect of tamarind ingestion on fluoride excretion in humans. European Journal of Clinical Nutrition, 56(1), 82–85. https://doi.org/10.1038/sj.ejcn.1601287
- Kim, S., Thiessen, P. A., Bolton, E. E., Chen, J., Fu, G., Gindulyte, A., Han, L., He, J., He, S., Shoemaker, B. A., Wang, J., Yu, B., Zhang, J., & Bryant, S. H. (2016). PubChem substance and compound databases. Nucleic Acids Research, 44(D1), D1202–D1213. https://doi.org/10.1093/nar/gkv951
- Kivela, A., Parkkila, S., Saarnio, J., Karttunen, T. J., Kivela, J., Parkkila, A. K., Waheed, A., Sly, W. S., Grubb, J. H., Shah, G., Tureci, O., & Rajaniemi, H. (2000). Expression of a novel transmembrane carbonic anhydrase isozyme XII in normal human gut and colorectal tumors. The American Journal of Pathology, 156(2), 577–584. https://doi.org/10.1016/S0002-9440(10)64762-1
- Lehtonen, J., Shen, B., Vihinen, M., Casini, A., Scozzafava, A., Supuran, C. T., Parkkila, A.-K., Saarnio, J., Kivelä, A. J., Waheed, A., Sly, W. S., & Parkkila, S. (2004). Characterization of CA XIII, a novel member of the carbonic anhydrase isozyme family. The Journal of Biological Chemistry, 279(4), 2719–2727. https://doi.org/10.1074/jbc.M308984200
- Liang, J.-Y., Lipscomb, W. N. (1990). Binding of substrate CO2 to the active site of human carbonic anhydrase II: A molecular dynamics study. Proceedings of the National Academy of Sciences of the United States of America, 87, 3675–3679. https://doi.org/10.1073/pnas.87.10.3675
- Liteplo, R., Howe, P., & Malcolm, H. (Eds.) (2002). Environment health criteria 227: Fluorides (p. 268). International Programme on Chemical Safety, World Health Organization.
- Mahmud, S., Rahman, E., Nain, Z., Billah, M., Karmakar, S., Mohanto, S. C., Paul, G. K., Amin, A., Acharjee, U. K., & Saleh, M. A. (2020). Computational discovery of plant-based inhibitors against human carbonic anhydrase IX and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics, 1–17. https://doi.org/10.1080/07391102.2020.1753579
- Manne, M., Vakdevi, V., & Khandare, A. L. (2018). Reduction of fluoride toxicity by tamarind components: An in silico study. Fluoride, 51(2), 122–136.
- Mark, P., & Nilsson, L. (2001). Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K. The Journal of Physical Chemistry A, 105(43), 9954–9960. https://doi.org/10.1021/jp003020w
- Maupin, C. M., & Voth, G. A. (2007). Preferred orientations of His64 in human carbonic anhydrase II. Biochemistry, 46(11), 2938–2947. https://doi.org/10.1021/bi062170f
- McDonald, N. A., & Jorgensen, W. L. (1998). Development of an all-atom force field for heterocycles. Properties of liquid pyrrole, furan, diazoles, and oxazoles. The Journal of Physical Chemistry B, 102(41), 8049–8059. https://doi.org/10.1021/jp981200o
- Merz, K. M., Jr. (1990). Insights into the function of the zinc hydroxide-Thr199-Glu106 hydrogen bonding network in carbonic anhydrases. Journal of Molecular Biology, 214(4), 799–802. https://doi.org/10.1016/0022-2836(90)90333-H
- Murthy, N. V. S. V., Girija Sastry, M. V., & Basha, S. H. (2018). 3, 5-dinitrophenyl clubbed azoles against latent tuberculosis-a theoretical mechanistic study. Journal of PeerScientist, 1, e1000001.
- Rao, C. M. M. P. (2018). Novel series of 1, 5 benzothiazepine skeleton based compounds as anti-cancer agents–In silico and MTT assay based study. Journal of PeerScientist, 1, e1000008.
- Rao, C. M. M. P., Yejella, R. P., Rehman, R. S. A., & Basha, S. H. (2015). Molecular docking based screening of novel designed chalcone series of compounds for their anti-cancer activity targeting EGFR kinase domain. Bioinformation, 11(7), 322–329. https://doi.org/10.6026/97320630011322
- Reddy, S. V. G., Reddy, K. T., Kumari, V. V., & Basha, S. H. (2015). Molecular docking and dynamic simulation studies evidenced plausible immunotherapeutic anticancer property by Withaferin A targeting indoleamine 2,3-dioxygenase. Journal of Biomolecular Structure & Dynamics, 33(12), 2695–2709. https://doi.org/10.1080/07391102.2015.1004834
- Said, M. A., Eldehna, W. M., Nocentini, A., Bonardi, A., Fahim, S. H., Bua, S., Soliman, D. H., Abdel-Aziz, H. A., Gratteri, P., Abou-Seri, S. M., & Supuran, C. T. (2020). Synthesis, biological and molecular dynamics investigations with a series of triazolopyrimidine/triazole-based benzenesulfonamides as novel carbonic anhydrase inhibitors. European Journal of Medicinal Chemistry, 185, 111843 https://doi.org/10.1016/j.ejmech.2019.111843
- Schrödinger Release 2013-2: Maestro. (2013). Schrödinger, LLC.
- Schrödinger Release 2020-2: Desmond Molecular Dynamics System, D. E. Shaw Research. (2020). Maestro-Desmond Interoperability Tools. Schrödinger.
- Shashi, A., & Meenakshi, G. (2015). Evaluation of cytosolic erythrocyte carbonic anhydrase in fluorosis. Journal of Basic and Applied Research International, 3, 108–115.
- Smith, K. S., & Ferry, J. G. (1999). A plant-type (beta-class) carbonic anhydrase in the thermophilic methanoarchaeon Methanobacterium thermoautotrophicum. Journal of Bacteriology, 181(20), 6247–6253. https://doi.org/10.1128/JB.181.20.6247-6253.1999
- Smith, K. S., & Ferry, J. G. (2000). Prokaryotic carbonic anhydrases. FEMS Microbiology Reviews, 24(4), 335–366. https://doi.org/10.1111/j.1574-6976.2000.tb00546.x
- Susheela, A. K. (2002). Fluoride in developing countries: Remedial measures and approaches. Proceedings of the Indian National Science Academy, B68(5), 389–400.
- Sussman, J. L., Lin, D., Jiang, J., Manning, N. O., Prilusky, J., Ritter, O., & Abola, E. E. (1998). Protein Data Bank (PDB): Database of three-dimensional structural information of biological macromolecules. Acta Crystallographica. Section D, Biological Crystallography, 54(Pt 6 Pt 1), 1078–1084. https://doi.org/10.1107/s0907444998009378
- Tomasello, G., Armenia, I., & Molla, G. (2020). The Protein Imager: A full-featured online molecular viewer interface with server-side HQ-rendering capabilities. Bioinformatics, 36(9), 2909–2911. https://doi.org/10.1093/bioinformatics/btaa009
- Tuckerman, M., Berne, B. J., & Martyna, G. J. (1992). Reversible multiple time scale molecular dynamics. Journal of Chemical Physics, 97(3), 1990–2001. https://doi.org/10.1063/1.463137
- Ullah, R., Muhammad, S. Z., & Nazish, S. (2017). Potential fluoride toxicity from oral medicaments: A review. Iranian Journal of Basic Medical Sciences, 20(8), 841.
- Vasant, R. A., & Narasimhacharya, A. V. (2012). Ameliorative effect of tamarind leaf on fluoride-induced metabolic alterations. Environmental Health and Preventive Medicine, 17(6), 484–493. https://doi.org/10.1007/s12199-012-0277-7
- Wambo, T. O., Chen, L. Y., McHardy, S. F., & Tsin, A. T. (2016). Molecular dynamics study of human carbonic anhydrase II in complex with Zn2+ and acetazolamide on the basis of all-atom force field simulations. Biophysical Chemistry, 214-215, 54–60. https://doi.org/10.1016/j.bpc.2016.05.006
- Whitford, G. M. (1996). The metabolism and toxicity of fluoride. Monographs in Oral Science, 2, 1–153.
- WHO. (2011). Guidelines for drinking-water quality, 4th edn, vol 1: Recommendations. World Health Organization.