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Research Article

Molecular docking, QSAR and ADMET based mining of natural compounds against prime targets of HIV

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Pages 131-146 | Received 06 Oct 2017, Accepted 12 Dec 2017, Published online: 07 Jan 2018

References

  • Aher, V. D., & Kumar, A. (2010). Immunomodulatory effect of alcoholic extract of Terminalia chebula ripe fruits. Journal of Pharmaceutical Sciences and Research, 2(9), 539–544.
  • Ahmad, A., Javed, M. R., Rao, A. Q., & Husnain, T. (2016). Designing and screening of universal drug from neem (Azadirachta indica) and standard drug chemicals against influenza virus nucleoprotein. BMC Complementary and Alternative Medicine, 16(1), 519.
  • Ahn, M.-J., Kim, C. Y., Lee, J. S., Kim, T. G., Kim, S. H., Lee, C.-K., & Kim, J. (2002). Inhibition of HIV-1 integrase by galloyl glucoses from Terminalia chebula and flavonol glycoside gallates from Euphorbia pekinensis. Planta Medica, 68(5), 457–459. doi:10.1055/s-2002-32070
  • Ajala, O. S., Jukov, A., & Ma, C.-M. (2014). Hepatitis C virus inhibitory hydrolysable tannins from the fruits of Terminalia chebula. Fitoterapia, 99, 117–123.10.1016/j.fitote.2014.09.014
  • Almodovar, S. (2014, June). The complexity of HIV persistence and pathogenesis in the lung under antiretroviral therapy: Challenges beyond AIDS. Viral Immunology, 27(5), 186–199. New Rochelle, NY. doi: 10.1089/vim.2013.0130
  • Ara, S., Sm, M., Mmm, M., Dm, L., Scc, S., & Rr, A. (2011). Antiviral activities of extracts and phenolic components of two Spondias species against dengue virus. Journal of Venomous Animals and Toxins Including Tropical Diseases, 17(4), 406–413.
  • Ashfaq, U. A., Jalil, A., & Tahir, M. (2016). Antiviral phytochemicals identification from Azadirachta indica leaves against HCV NS3 protease : An in silico approach. Natural Product Research, 30(16), 1866–1869.10.1080/14786419.2015.1075527
  • Ashfaq, U. A., Masoud, M. S., Nawaz, Z., & Riazuddin, S. (2011). Glycyrrhizin as antiviral agent against Hepatitis C Virus. Journal of Translational Medicine, 9(112), 1–7.
  • Awah, F. M., Uzoegwu, P. N., & Ifeonu, P. (2011). In vitro anti-HIV and immunomodulatory potentials of Azadirachta indica (Meliaceae) leaf extract. African Journal of Pharmacy and Pharmacology, 5(11), 1353–1359.10.5897/AJPP
  • Calabrese, C., Berman, S. H., Babish, J. G., Ma, X., Shinto, L., Dorr, M., … Standish, L. J. (2000). A phase I trial of andrographolide in HIV positive patients and normal volunteers. Phytotherapy Research, 14(5), 333–338.10.1002/(ISSN)1099-1573
  • Chan, E., Lye, P.-Y., & Wong, S.-K. (2016). Phytochemistry, pharmacology, and clinical trials of Morus alba. Chinese Journal of Natural Medicine, 14, 17–30.
  • Chen, D., Shien, J., Tiley, L., Chiou, S., Wang, S., Chang, T., … Hsu, W. (2010). Curcumin inhibits influenza virus infection and haemagglutination activity. Food Chemistry, 119(4), 1346–1351.10.1016/j.foodchem.2009.09.011
  • Cheng, H.-Y., Lin, C.-C., & Lin, T.-C. (2002). Antiherpes simplex virus type 2 activity of casuarinin from the bark of Terminalia arjuna linn. Antiviral Research, 55(3), 447–455.10.1016/S0166-3542(02)00077-3
  • Cos, P., Maes, L., Berghe, D. Vanden, Hermans, N., Apers, S., & Vlietinck, A. J. (2009). Plants and plant substances against aids and other viral diseases. Ethanopharmacology (Vol. II, pp. 1–35).
  • Cosconati, S., Forli, S., Perryman, A. L., Harris, R., Goodsell, D. S., & Olson, A. J. (2010). Virtual screening with autodock: Theory and practice. Expert Opinion on Drug Discovery, 5(6), 597–607.10.1517/17460441.2010.484460
  • Dearden, J. (2016). The history and development of quantitative structure activity relationship (QSARs). International Journal of Quantitative Structure-Property Relationships, 1(1), 1–44.10.4018/IJQSPR
  • Dkhil, M. A., Al-quraishy, S., & Delic, D. (2015). The Antioxidant and anti-herpes simplex viruses activity of Morus alba leaves extract. Pakistan Journal of Zoology., 47(6), 1563–1569.
  • Du, J., He, Z.-D., Jiang, R.-W., Ye, W.-C., Xu, H.-X., & But, P. P.-H. (2003). Antiviral flavonoids from the root bark of Morus alba L. Phytochemistry, 62(8), 1235–1238.10.1016/S0031-9422(02)00753-7
  • Dwivedi, V. D., Tripathi, I. P., & Mishra, S. K. (2016). In silico evaluation of inhibitory potential of triterpenoids from Azadirachta indica against therapeutic target of dengue virus, NS2B-NS3 protease. Journal of Vector Borne Disease, 53(2), 156–161.
  • Fiore, C., Eisenhut, M., Krausse, R., Ragazzi, E., Pellati, D., Armanini, D., & Bielenberg, J. (2008). Antiviral effects of Glycyrrhiza species. Phytotherapy Research, 22(2), 141–148.10.1002/(ISSN)1099-1573
  • Gadaleta, D., Mangiatordi, G. F., Catto, M., Carotti, A., & Nicolotti, O. (2016). Applicability domain for QSAR models : Where theory meets reality. International Journal of Quantitative Structure-Property Relationships, 1(1), 45–63.10.4018/IJQSPR
  • Ghannad, M. S., Mohammadi, A., Safiallahy, S., Faradmal, J., Azizi, M., & Ahmadvand, Z. (2014). The effect of aqueous extract of Glycyrrhiza glabra on herpes simplex virus 1. Jundishapur Journal of Microbiology, 7(7), 1–6. doi: 10.5812/jjm.11616
  • Ito, M., Nakashima, H., Baba, M., & Pauwels, R. (1987). Inhibitory effect of glycyrrhizin on the in vitro infectivity and cytopathic activity of the human immunodeficiency virus. Antiviral Research, 7(3), 127–137. Retrieved from https://aidsinfo.nih.gov/news/79/fauci–aids-therapies-must-address-complexity-of-hiv-disease-process%0A%0A, last accessed 01/09/2017.
  • Jin, H., Seung, H., Chul, J., Su, C., Sun, M., Kim, M., … Keun, J. (2009). Antiviral effect of Curcuma longa Linn extract against hepatitis B virus replication. Journal of Ethnopharmacology, 124(2), 189–196.
  • Joselin, J., & Jeeva, S. (2014). Medicinal & aromatic plants Andrographis paniculata : A review of its traditional uses. Phytochemistry and Pharmacology, 3(4), 169. doi:10.4172/2167-0412.1000169
  • Kp, M., Sharma, N., Diwaker, D., & Ganju, L. (2013). Plant derived antivirals : A potential source of drug development. Journal of Virology & Antiviral Research, 2(2), 1–9. doi:10.4172/2324-8955-1000109
  • Kumar, G., & Patnaik, R. (2016). Exploring neuroprotective potential of Withania somnifera phytochemicals by inhibition of GluN2B-containing NMDA receptors: An in silico study. Medical Hypotheses, 92, 35–43.10.1016/j.mehy.2016.04.034
  • Kusumoto, I. T., Nakabayashi, T., Kida, H., Miyashiro, H., Hattori, M., Namba, T., & Shimotohno, K. (1995). Screening of various plant extracts used in ayurvedic medicine for inhibitory effects on human immunodeficiency virus type 1 (HIV-1) protease. Phytotherapy Research, 9(3), 180–184.10.1002/(ISSN)1099-1573
  • Lansdon, E. B., Liu, Q., Leavitt, S. A., Balakrishnan, M., Perry, J. K., Lancaster-Moyer, C., & Kirschberg, T. A. (2011). Structural and binding analysis of pyrimidinol carboxylic acid and N -hydroxy quinazolinedione HIV-1 RNase H inhibitors. Antimicrobial Agents and Chemotherapy, 55(6), 2905–2915.10.1128/AAC.01594-10
  • Lv, J.-J., Wang, Y.-F., Zhang, J.-M., Yu, S., Wang, D., Zhu, H.-T., … Zhang, Y.-J. (2014). Anti-hepatitis B virus activities and absolute configurations of sesquiterpenoid glycosides from Phyllanthus emblica. Organic & Biomolecular Chemistry, 12(43), 8764–8774.10.1039/C4OB01196A
  • Ma, C., Nakamura, N., Miyashiro, H., Hattori, M., Komatsu, K., Kawahata, T., & Otake, T. (2002). Screening of chinese and mongolian herbal drugs for anti-human immunodeficiency virus type 1 (HIV-1) activity. Phytotherapy Research : PTR, 16(2), 186–189.10.1002/(ISSN)1099-1573
  • Mavuduru, S. G., Awasthi, P., Timiri, A. K., & Ghosh, M. (2014, November). Computer aided perspective for selection of medicinal plants against viruses. In J. Seijas & M. Vazquez (Eds.), ECSOS-18. Proceedings of the 18th International Electronic Conference on Synthetic Organic Chemistry (e 004). Basel, Switzerland.
  • Mazumder, A., Raghavan, K., Weinstein, J., Kohn, K. W., & Pommier, Y. (1995). Inhibition of human immunodeficiency integrase by curcumin virus type-l. Biochemical Pharmacology, 49(8), 1165–1170.10.1016/0006-2952(95)98514-A
  • Moghadamtousi, S. Z., Kadir, H. A., Hassandarvish, P., Tajik, H., Abubakar, S., & Zandi, K. (2014). A review on antibacterial, antiviral, and antifungal activity of curcumin. BioMed Research International, 2014, 186864. doi:10.1155/2014/186864
  • Nithya, P., Jeyaram, C., Sundaram, K. M., Chandrasekar, A., & Ramasamy, M. S. (2014). Anti-dengue viral compounds from Andrographis paniculata by insilico approach. World Journal of Alternative Medicine, 1(2), 10–16.
  • Pandey, D., Podder, A., Pandit, M., & Latha, N. (2016). CD4-gp120 interaction interface – A gateway for HIV-1 infection in human: Molecular network, modeling and docking studies. Journal of Biomolecular Structure and Dynamics, 35(12), 2631–2644. doi:10.1080/07391102.2016.1227722
  • Pick, A., Ling, K., Khoo, B. F., Seah, C. H., Foo, K. Y., & Cheah, R. K. (2014). Inhibitory activities of methanol extracts of Andrographis paniculata and Ocimum sanctum against dengue - 1 virus. In International Conference on Biological, Environment and Food Engineering (pp. 47–52). Bali (Indonesia).
  • Roy, K., & Ambure, P. (2016). The “double cross-validation” software tool for MLR QSAR model development. Chemometrics and Intelligent Laboratory Systems, 159, 108–126. doi:10.1016/j.chemolab.2016.10.009
  • Roy, K., Das, R. N., Ambure, P., & Aher, R. B. (2016). Be aware of error measures. Further studies on validation of predictive QSAR models. Chemometrics and Intelligent Laboratory Systems, 152, 18–33. doi:10.1016/j.chemolab.2016.01.008
  • Rubab, I., & Ali, S. (2016). Dried fruit extract of Terminalia chebula modulates the immune response in mice. Food and Agricultural Immunology, 27(1), 1–22.10.1080/09540105.2015.1055554
  • Sarris, J., Panossian, A., Schweitzer, I., Stough, C., & Scholey, A. (2011). Herbal medicine for depression, anxiety and insomnia: A review of psychopharmacology and clinical evidence. European Neuropsychopharmacology : The Journal of the European College of Neuropsychopharmacology, 21(12), 841–860.10.1016/j.euroneuro.2011.04.002
  • Singh, S., Khadikar, P. V., Scozzafava, A., & Claudiu, T. (2009). QSAR studies for the inhibition of the transmembrane carbonic anhydrase isozyme XIV with sulfonamides using PRECLAV software. Journal of Enzyme Inhibition and Medicinal Chemistry, 24(2), 337–349.10.1080/14756360802187489
  • Suedee, A., Tewtrakul, S., & Panichayupakaranant, P. (2014). Anti-HIV-1 integrase activity of Mimusops elengi leaf extracts. Pharmaceutical Biology, 52(1), 58–61.10.3109/13880209.2013.810649
  • Tang, L. I. C., Ling, A. P. K., Koh, R. Y., Chye, S. M., & Voon, K. G. L. (2012). Screening of anti-dengue activity in methanolic extracts of medicinal plants. BMC Complementary and Alternative Medicine, 12(1), 3. doi:10.1186/1472-6882-12-3
  • Tuan, T., Hung, P., Keun, H., Hee, E., Park, J., Yeon, B., & Keun, W. (2012). Curcuminoids from Curcuma longa and their inhibitory activities on influenza A neuraminidases. Food Chemistry, 134(1), 21–28.
  • Valsaraj, R., Pushpangadan, P., Smitt, U. W., Adsersen, A., Christensen, S. B., Sittie, A., & Olsen, C. E. (1997). New anti-HIV-1, antimalarial, and antifungal compounds from Terminalia bellerica. Journal of Natural Products, 60(7), 739–742.10.1021/np970010 m
  • Wintachai, P., Kaur, P., Lee, R. C. H., Ramphan, S., Kuadkitkan, A., Wikan, N., … Smith, D. R. (2015). Activity of andrographolide against chikungunya virus infection. Scientific Reports, 5. https://doi.org/10.1038/srep14179
  • Xiang, Y., Pei, Y., Qu, C., Lai, Z., Ren, Z., Yang, K., … Wang, Y. (2011). In vitro anti-herpes simplex virus activity of 1,2,4,6-tetra-O-galloyl-β-d-glucose from Phyllanthus emblica L. (Euphorbiaceae). Phytotherapy Research, 25(7), 975–982. 10.1002/ptr.v25.7
  • Yamamura, Y., Kawakami, J., Santa, T., Kotaki, H., Uchino, K., Sawada, Y., … Iga, T. (1992). Pharmacokinetic profile of glycyrrhizin in healthy volunteers by a new high-performance liquid chromatographic method. Journal of Pharmaceutical Sciences, 81(10), 1042–1046.10.1002/jps.2600811018

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