References
- Aarthy, M., & Singh, S. K. (2018). Discovery of potent inhibitors for the inhibition of dengue envelope protein: An in silico approach. Current Topics in Medicinal Chemistry, 18(18), 1585–1602. https://doi.org/https://doi.org/10.2174/1568026618666181025100736
- Andersson, C. D., Chen, B. Y., & Linusson, A. (2011). Mapping of ligand binding cavities in proteins. Proteins: Structure, Function, and Bioinformatics, 79(4), 1363–1363. https://doi.org/https://doi.org/10.1002/prot.22943
- Baqi, Y., Weyler, S., Iqbal, J., Zimmermann, H., & Müller, C. E. (2009). Structure-activity relationships of anthraquinone one derivatives derived from bromaminic acid as inhibitors of ectonucle oside triphosphate diphosphohydrolases (E-NTPDases). Purinergic Signalling, 5(1), 91–106. https://doi.org/https://doi.org/10.1007/s11302-008-9103-5
- Berman, H. M., Kleywegt, G. J., Nakamura, H., & Markley, J. L. (2014). The protein data bank archives as an open data resource. Journal of Computer-Aided Molecular Design, 28(10), 1009–1014. https://doi.org/https://doi.org/10.1007/s10822-014-9770-y
- Bhatt, S., Gething, P. W., Brady, O. J., Messina, J. P., Farlow, A. W., Moyes, C. L., Drake, J. M., Brownstein, J. S., Hoen, A. G., Sankoh, O., Myers, M. F., George, D. B., Jaenisch, T., Wint, G. R. W., Simmons, C. P., Scott, T. W., Farrar, J. J., & Hay, S. I. (2013). The global distribution and burden of dengue. Nature, 496(7446), 504–507. https://doi.org/https://doi.org/10.1038/nature12060
- Campos, J. L. S., Mongkolsapaya, J., & Screaton, G. R. (2018). The immune response against flaviviruses. Nature Immunology, 19(11), 1189–1198.
- Carpenter, T. S., Kirshner, D. A., Lau, E. Y., Wong, S. E., Nilmeier, J. P., & Lightstone, F. C. (2014). A method to predict blood-brain barrier permeability of drug-like compounds using molecular dynamics simulations. Biophysical Journal, 107(3), 630–641. https://doi.org/https://doi.org/10.1016/j.bpj.2014.06.024
- Clark, M. J., Miduturu, C., Schmidt, A. G., Zhu, X., Pitts, J. D., Wang, J., Potisopon, S., Zhang, J., Wojciechowski, A., Hann Chu, J. J., Gray, N. S., & Yang, P. L. (2016). GNF- 2 inhibits dengue virus by targeting Abl kinases and the viral E protein. Cell Chemical Biology, 23(4), 443–452. https://doi.org/https://doi.org/10.1016/j.chembiol.2016.03.010
- Cousins, K. R. (2011). Chem draw ultra12.0. Journal of the American Chemical Society, 133(21), 8388–8388. https://doi.org/https://doi.org/10.1021/ja204075s
- Craig, R. R., Joshua, M. C., Ryan, C. F., Matthew, M. M., Krystal, A. F., Sharon, I., & Scott, F. M. (2008). In-vitro inhibition of dengue virus entry by p-sulfoxy-cinnamic acid and structurally related combinatorial chemistries. Antiviral Research, 80(2), 135–142.
- de Wispelaere, M., Lian, W., Potisopon, S., Li, P.-C., Jang, J., Ficarro, S. B., Clark, M. J., Zhu, X., Kaplan, J. B., Pitts, J. D., Wales, T. E., Wang, J., Engen, J. R., Marto, J. A., Gray, N. S., & Yang, P. L. (2018). Inhibition of flaviviruses by targeting a conserved pocket on the viral envelope protein. Cell Chemical Biology, 25(8), 1006–1016. https://doi.org/https://doi.org/10.1016/j.chembiol.2018.05.011
- Desai, K. G., & Desai, K. R. (2006). Green route for the heterocyclization of 2-mercaptobenzimidazole into beta-lactum segment derivatives containing -CONH- bridge with benzimidazole: Screening in vitro antimicrobial activity with various microorganisms. Bioorganic & Medicinal Chemistry, 14(24), 8271–8279. https://doi.org/https://doi.org/10.1016/j.bmc.2006.09.017
- Francis, D., & Rita, L. (1986). Rapid colorimetric assay for cell growth and survival: Modifications to the tetrazolium dye procedure giving improved sensitivity and reliability. Journal of Immunological Methods, 89, 271–277.
- Geerts, T., & Vander Heyden, Y. (2011). In silico predictions of ADME-Tox properties: Drug absorption. Combinatorial Chemistry & High Throughput Screening, 14(5), 339–361. https://doi.org/https://doi.org/10.2174/138620711795508359
- Green, D. R., & Llambi, F. (2010). Cell death signaling. Cold Spring Harbor Perspectives in Biology, 7(12), 2015.
- Guan, L., Yang, H., Cai, Y., Sun, L., Di, P., Li, W., Liu, G., & Tang, Y. (2019). ADMET-score – A comprehensive scoring function for evaluation of chemical drug-likeness. MedChemComm, 10(1), 148–157. https://doi.org/https://doi.org/10.1039/c8md00472b
- Hengphasatporn, K., Garon, A., Wolschann, P., Langer, T., Yasuteru, S., Huynh, T. N. T., Chavasiri, W., Saelee, T., Boonyasuppayakorn, S., & Rungrotmongkol, T. (2019). Multiple virtual screening strategies for the discovery of novel compounds active against dengue virus: A hit identification study. Scientia Pharmaceutica, 88(1), 2. https://doi.org/https://doi.org/10.3390/scipharm88010002
- Jameera Begam, A., Basheer Ahamed, K., Jubie, S., Srikanth, J., Afzal Azam, M., & Dhanabal, S. P. (2018). A new class of pure estrogen receptor antagonists; Synthesis and in-vitro screening. Letters in Drug Design & Discovery, 16 (1), 66–81. https://doi.org/https://doi.org/10.2174/1570180815666180327124634
- Jo, S., Cheng, X., Lee, J., Kim, S., Park, S. J., Patel, D. S., Beaven, A. H., Lee, K. I., Rui, H., Park, S., Lee, H. S., Roux, B., Mackerell, A. D., Jr., Klauda, J. B., Qi, Y., & Im, W. (2017). CHARMM-GUI 10 years for biomolecular modeling and simulation. Journal of Computational Chemistry, 38(15), 1114–1124. https://doi.org/https://doi.org/10.1002/jcc.24660
- Jubie, S., Jameera Begam, A., Nanjan, M. J., Justin, A., Ashish, W., Jawahar, N. (2020). Coumarin-fattyacidconjugatesas potential ERα/AKT-1 antagonists for ER positive breast cancer. Anticancer agents in medicinal chemistry, 20, 437–449.
- Kajal, A., Bala, S., Kamboj, S., Sharma, N., & Saini, V. (2013). Schiff base: A versatile pharmacophore. Journal of Catalyst, 14.
- Kalani, K., Agarwal, J., Alam, S., Khan, F., Pal, A., & Srivastava, S. K. (2013). In silico and in vivo anti-malarial studies of 18β glycyrrhetinic acid from Glycyrrhiza glabra. PLoS One, 8(9), e74761. https://doi.org/https://doi.org/10.1371/journal.pone.0074761
- Kampmann, T., Mueller, D. S., Mark, A. E., Young, P. R., & Kobe, B. (2006). The role of histidine residues in low-pH-mediated viral membrane fusion. Structure, 14(10), 1481–1487. https://doi.org/https://doi.org/10.1016/j.str.2006.07.011
- Lacroix, C., Querol-Audí, J., Roche, M., Franco, D., Froeyen, M., Guerra, P., Terme, T., Vanelle, P., Verdaguer, N., Neyts, J., & Leyssen, P. (2014). A novel benzonitrile analogue inhibits rhinovirus replication. The Journal of Antimicrobial Chemotherapy, 69(10), 2723–2732. https://doi.org/https://doi.org/10.1093/jac/dku200
- Leal, E. S., Adler, N. S., Fernández, G. A., Gebhard, L. G., Battini, L., Aucar, M. G., Videla, M., Monge, M. E., Hernández de Los Ríos, A., Acosta Dávila, J. A., Morell, M. L., Cordo, S. M., García, C. C., Gamarnik, A. V., Cavasotto, C. N., & Bollini, M. (2019). De novo design approaches targeting an envelope protein pocket to identify small molecules against dengue virus. European Journal of Medicinal Chemistry, 182, 111628. https://doi.org/https://doi.org/10.1016/j.ejmech.2019.111628
- Leal, E. S., Aucar, M. G., Gebhard, L. G., Iglesias, N. G., Pascual, M. J., Casal, J. J., Gamarnik, A. V., Cavasotto, C. N., & Bollini, M. (2017). Discovery of novel dengue virus entry inhibitors via a structure-based approach. Bioorganic & Medicinal Chemistry Letters, 27(16), 3851–3855. https://doi.org/https://doi.org/10.1016/j.bmcl.2017.06.049
- Lian, W., Jang, J., Potisopon, S., Li, P.-C., Rahmeh, A., Wang, J., Kwiatkowski, N. P., Gray, N. S., & Yang, P. L. (2018). Discovery of immunologically inspired small molecules that target the viral envelope protein. ACS Infectious Diseases, 4(9), 1395–1406. https://doi.org/https://doi.org/10.1021/acsinfecdis.8b00127
- Kurokawa, M., Wadhwani, A., Kai, H., Hidaka, M., Yoshida, H., Sugita, C., Watanabe, W., Matsuno, K., & Hagiwara, A. (2016). Activation of cellular immunity in herpes simplex virus type 1-infected mice by the oral administration of aqueous extract of Moringa oleifera Lam. leaves. Phytotherapy Research, 30(5), 797–804. https://doi.org/https://doi.org/10.1002/ptr.5580
- Modis, Y., Ogata, S., Clements, D., & Harrison, S. C. (2003). A ligand-binding pocket in the dengue virus envelope glycoprotein. Proceedings of the National Academy of Sciences of the United States of America, 100(12), 6986–6991. https://doi.org/https://doi.org/10.1073/pnas.0832193100
- Parikesit, A. A., Noviardi, H., Kerami, D., & Tambunan, U. S. F. (2014). The complexity of molecular interactions and bindings between cyclic peptide and inhibit polymerase A and B1 (PAC-PB1N) H1N1. In: 9th Joint Conference on Chemistry. Vol.1. UNNES Press, 382–385.
- Parikesit, A. A., Zahroh, H., Nugroho, A. S., Hapsari, A., & Tambunan, U. S. F. (2013). The computation of cyclic peptide with prolin–prolin bond as fusion inhibitor of DENV envelope protein through molecular docking and molecular dynamics simulation. ICBS -UGM Conference Proceeding. Yogyakarta: Faculty of Biology, UGM, 415–421.
- Podobnik, B., Stojan, J., Lah, L., Kras˘Evec, N., Selis˘Kar, M., Riz˘Ner, T. L., Rozman, D., & Komel, R., (2008). CYP53 A15 of Cochliobolus lunatus, a target for natural antifungal compounds. Journal of Medicinal Chemistry, 51(12), 3480–3486. https://doi.org/https://doi.org/10.1021/jm800030e
- Poulin, P., Burczynski, F. J., & Haddad, S. (2016). The role of extracellular binding proteins in the cellular uptake of drugs: Impact on quantitative in vitro-to-in vivo extrapolations of toxicity and efficacy in physiologically based pharmacokinetic-pharmacodynamic research. Journal of Pharmaceutical Sciences, 105(2), 497–508. https://doi.org/https://doi.org/10.1002/jps.24571
- Qiang, Q., Jian, Q., Lu, H., Min, Z., Lan-Xiang, W., Yi-Wen, Z., Wei, Z., & Hong-Hao, Z. (2014). Inhibitory effects of phytochemicals on metabolic capabilities of CYP2D6*1 and CYP2D6*10 using cell-based models in vitro. Acta Pharmacologica Sinica, 35, 685–696.
- Rossato, G., Ernst, B., Smiesko, M., Spreafico, M., & Vedani, A. (2010). Probing small-molecule binding to cytochrome P450 2D6 and 2C9: An in silico protocol for generating toxicity alerts. ChemMedChem, 5(12), 2088–2101. https://doi.org/https://doi.org/10.1002/cmdc.201000358
- Roy, A., & Post, C. B. (2012). Long-distance correlations of rhinovirus capsid dynamics contribute to uncoating and antiviral activity. Proceedings of the National Academy of Sciences of the United States of America, 109(14), 5271–5276. https://doi.org/https://doi.org/10.1073/pnas.1119174109
- Roby, J. A., Setoh, Y. X., Hall, R. A., & Khromykh, A. A. (2015). Post-translational regulation and modifications of flavivirus structural proteins. The Journal of General Virology, 96(Pt 7), 1551–1569. https://doi.org/https://doi.org/10.1099/vir.0.000097
- Sarvagalla, S., Singh, V. K., Ke, Y. Y., Shiao, H. Y., Lin, W. H., Hsieh, H. P., Hsu, H., & Coumar, M. S. (2015). Identification of ligand efficient, fragment-like hits from an HTS library: Structure-based virtual screening and docking investigations of 2H- and 3H-pyrazolo tautomers for Aurora kinase selectivity. Journal of Computer-Aided Molecular Design, 29(1), 89–100. https://doi.org/https://doi.org/10.1007/s10822-014-9807-2
- Schmidt, A. G., Lee, K., Yang, P. L., & Harrison, S. C. (2012). Small-molecule inhibitors of dengue-virus entry. PLoS Pathogens, 8(4), e1002627. https://doi.org/https://doi.org/10.1371/journal.ppat.1002627
- Scott, F. M., Sharon, I., & Joshua, M. C. (2011). Antiviral properties of Zosteric acid and related molecules. US PATENT US 2011/010037/A1.2011.
- Singh, G. S., & Luntha, P. (2009). Synthesis and antimicrobial activity of new 1-alkyl/cyclohexyl-3,3-diaryl-1'-methylspiro[azetidine-2,3'-indoline]-2',4-diones. European Journal of Medicinal Chemistry, 44(5), 2265–2269. https://doi.org/https://doi.org/10.1016/j.ejmech.2008.06.007
- Sperka, T., Pitlik, J., Bagossi, P., & Tözsér, J. (2005). Beta-lactam compounds as apparently uncompetitive inhibitors of HIV-1 protease. Bioorganic & Medicinal Chemistry Letters, 15(12), 3086–3090. https://doi.org/https://doi.org/10.1016/j.bmcl.2005.04.020
- Stiasny, K., Fritz, R., Pangerl, K., & Heinz, F. X. (2011). Molecular mechanisms of flavivirus membrane fusion. Amino Acids, 41(5), 1159–1163. https://doi.org/https://doi.org/10.1007/s00726-009-0370-4
- Sulimov, V. B., Kutov, D. C., & Sulimov, A. V. (2019). Advances in docking. Current Medicinal Chemistry, 26(42), 7555–7580. https://doi.org/https://doi.org/10.2174/0929867325666180904115000
- Sun, J., Du, S., Zheng, Z., Cheng, G., & Jin, X. (2020). Defeat dengue and Zika viruses with a one-two punch of vaccine and vector blockade. Frontiers in Microbiology, 11, 362. https://doi.org/https://doi.org/10.3389/fmicb.2020.00362
- Usha, T., Arvind, K. G., Syed, L., Prashanth, H. P., Madhan Mohan, T., Veena, P., & Sushil, K. M. (2015). Identification of anti-cancer targets of eco-friendly waste Punica granatum peel by dual reverse virtual screening and binding analysis. Asian Pacific Journal of Cancer Prevention, 15 (23), 10345–10350. https://doi.org/https://doi.org/10.7314/APJCP.2014.15.23.10345
- Usha, T., Middha, S. K., Goyal, A K., Karthik, M., Manoj, D. A., Faizan, S., Goyal, P., Prashanth, H., & Pande, V. (2014). Molecular docking studies of anti-cancerous candidates in hippophae rhamnoides and Hippophae salicifolia. Journal of Biomedical Research, 28(5), 406–415. https://doi.org/https://doi.org/10.7555/JBR.28.20130110
- Watanabe, S., Chan, K. W., Dow, G., Ooi, E. E., Low, J. G., & Vasudevan, S. G. (2016). Optimizing celgosivir therapy in mouse models of dengue virus infection of serotypes 1 and 2: The search for a window for potential therapeutic efficacy. Antiviral Research, 127, 10–19. https://doi.org/https://doi.org/10.1016/j.antiviral.2015.12.008
- Yin, R., Ding, Z., Liu, X., Mu, L., Cong, Y., & Stoeger, T. (2010). Inhibition of Newcastle disease virus replication by RNA interference targeting the matrix protein gene in chicken embryo fibroblasts. Journal of Virological Methods, 167(1), 107–11.
- Yu, F., Li, W., Wang, L., Dai, Y., Lu, X., Wang, Q., Xie, L., & Jiang, S. (2018). Combining new non-nucleoside reverse transcriptase inhibitors (RTIs) with AZT results in strong synergism against multi-RTI-resistant HIV-1 strains. Molecules, 23(7), 1599. https://doi.org/https://doi.org/10.3390/molecules23071599
- Zhiyong, L., Yuna, S., & Zihe, R. (2014). Current progress in antiviral strategies. Trends in Pharmacological Sciences, 35(2), 86–102.
- Zhou, Z., & Madura, J. D. (2004). Relative free energy of binding and binding mode calculations of HIV-1 RT inhibitors based on dock-MM-PB/GS. Proteins: Structure, Function, and Bioinformatics, 57(3), 493–503. https://doi.org/https://doi.org/10.1002/prot.20223