Biochemical and molecular docking-based strategies of Acalypha indica and Boerhavia diffusa extract by targeting bacterial strains and cancer proteins

Reference

• Achakzai, J. K., Anwar Panezai, M., Kakar, M. A., Kakar, A. M., Kakar, S., Khan, J., Khan, N. Y., Khilji, I., & Tareen, A. K. (2019). In vitro anticancer MCF-7, anti-inflammatory, and brine shrimp lethality assay (BSLA) and GC-MS analysis of whole plant butanol fraction of Rheum ribes (WBFRR). BioMed Research International, 2019, 3264846–3264848. https://doi.org/10.1155/2019/3264846
   PubMed Web of Science ®Google Scholar
• Ahmad, Sayeed, Zahiruddin, Sultan, Parveen, Bushra, Basist, Parakh, Parveen, Abida, Parveen, Rabea, Ahmad, Minhaj, Gaurav . Indian Medicinal Plants and Formulations and Their Potential Against COVID-19–Preclinical and Clinical Research. Frontiers in Pharmacology, 578970 2020;11. https://doi.org/10.3389/fphar.2020.578970
   PubMed Web of Science ®Google Scholar
• Alperi, A., Martínez-Murcia, A. J., Ko, W. C., Monera, A., Saavedra, M. J., & Figueras, M. J. (2010). Aeromonas taiwanensis sp. nov. and Aeromonas sanarellii sp. nov., clinical species from Taiwan. International Journal of Systematic and Evolutionary Microbiology, 60(Pt 9), 2048–2055. https://doi.org/10.1099/ijs.0.014621-0
   PubMedGoogle Scholar
• Apu, A. S., Muhit, M. A., Tareq, S. M., Pathan, A. H., Jamaluddin, A. T. M., & Ahmed, M. (2010). Antimicrobial activity and brine shrimp lethality bioassay of the leaves extract of Dillenia indica linn. Journal of Young Pharmacists, 2(1), 50–53. https://doi.org/10.4103/0975-1483.62213
   PubMedGoogle Scholar
• Aswal, B. S., Goel, A. K., Kulshrestha, D. K., Mehrotra, B. N., & Patnaik, G. K. (1996). Screening of Indian plants for biological activity: Part XV. Indian Journal of Experimental Biology, 34(5), 444–467.
   PubMedGoogle Scholar
• Atef, N. M., Shanab, S. M., Negm, S. I., & Abbas, Y. A. (2019). Evaluation of antimicrobial activity of some plant extracts against antibiotic susceptible and resistant bacterial strains causing wound infection. Bulletin of the National Research Centre, 43(1), 1-10. https://doi.org/10.1186/s42269-019-0184-9
   Google Scholar
• Awasthi, L. P., & Verma, H. N. (2006). Boerhaavia diffusa - A wild herb with potent biological and antimicrobial properties. Asian Agri-History, 10, 55–68.
   Google Scholar
• Balayogan, S., Marimuthu, A., & Perumal, G. (2014). An ethnobotanical study of indigenous knowledge on medicinal plants used by the village peoples of Thoppampatti, Dindigul district, Tamilnadu, India. J Ethnopharmacol, 153, 408–423.
   PubMed Web of Science ®Google Scholar
• Bhandari, J., Muhammad, B. T., Thapa, P., & Shrestha, B. G. (2017). Study of phytochemical, anti-microbial, anti-oxidant, and anti-cancer properties of Allium wallichii. BMC Complementary and Alternative Medicine, 17(1), 1-17. https://doi.org/10.1186/s12906-017-1622-6
   PubMedGoogle Scholar
• Brand-Williams, W., Cuvelier, M. E., & Berset, C. (1995). Use of a free radical method to evaluate antioxidant activity. LWT—Food Science and Technology, 28(1), 25–30. https://doi.org/10.1016/S0023-6438(95)80008-5
   Web of Science ®Google Scholar
• Bzówka, M., Mitusińska, K., Raczyńska, A., Samol, A., Tuszyński, J. A., & Góra, A. (2020). Structural and evolutionary analysis indicate that the sars-COV-2 mpro is a challenging target for small-molecule inhibitor design. International Journal of Molecular Sciences, 21(9), 3099. https://doi.org/10.3390/ijms21093099
   PubMed Web of Science ®Google Scholar
• Canales, M., Hernández, T., Rodriguez-Monroy, M. A., Flores, C. M., Jiménez-Estrada, M., & Hernández, L. B. (2011). Evaluation of the antimicrobial activity of acalypha monostachya cav. (euphorbiales: Euphorbiaceae). African Journal of Pharmacy and Pharmacology, 5(5), 640–647. https://doi.org/10.5897/AJPP10.226
   Google Scholar
• Cano-Gomez, A., Bourne, D. G., Hall, M. R., Owens, L., & Høj, L. (2009). Molecular identification, typing and tracking of Vibrio harveyi in aquaculture systems: Current methods and future prospects. Aquaculture, 287(1–2), 1–10. https://doi.org/10.1016/j.aquaculture.2008.10.058
   Web of Science ®Google Scholar
• Castro, S. B. R., Leal, C. A. G., Freire, F. R., Carvalho, D. A., Oliveira, D. F., & Figueiredo, H. C. P. (2008). Antibacterial activity of plant extracts from Brazil against fish pathogenic bacteria. Brazilian Journal of Microbiology, 39(4), 756–760. https://doi.org/10.1590/S1517-83822008000400030
   PubMed Web of Science ®Google Scholar
• Cheng, F., Li, W., Zhou, Y., Shen, J., Wu, Z., Liu, G., Lee, P. W., & Tang, Y. (2012). AdmetSAR: A comprehensive source and free tool for assessment of chemical ADMET properties. Journal of Chemical Information and Modeling, 52(11), 3099–3105. https://doi.org/10.1021/ci300367a
   PubMed Web of Science ®Google Scholar
• Chrobak, E., Jastrzębska, M., Bębenek, E., Kadela-Tomanek, M., Marciniec, K., Latocha, M., Wrzalik, R., Kusz, J., & Boryczka, S. (2021). Molecular structure, in vitro anticancer study and molecular docking of new phosphate derivatives of betulin. Molecules (Basel, Switzerland), 26(3), 737. https://doi.org/10.3390/molecules26030737
   PubMed Web of Science ®Google Scholar
• Coe, F. G., Parikh, D. M., & Johnson, C. A. (2010). Alkaloid presence and brine shrimp (Artemia salina) bioassay of medicinal species of eastern Nicaragua. Pharmaceutical Biology, 48(4), 439–445. https://doi.org/10.3109/13880200903168015
   PubMed Web of Science ®Google Scholar
• Cushnie, T. P. T., Cushnie, B., & Lamb, A. J. (2014). Alkaloids: An overview of their antibacterial, antibiotic-enhancing and antivirulence activities. International Journal of Antimicrobial Agents, 44(5), 377–386. https://doi.org/10.1016/j.ijantimicag.2014.06.001
   PubMed Web of Science ®Google Scholar
• D G. (1989). Antibiotic Sensitivity Testing. In: Antimicrobial Chemotherapy. Oxford University Press.
   Google Scholar
• Daina, A., Michielin, O., & Zoete, V. (2017). SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Reports, 7(1), 42717. https://doi.org/10.1038/srep42717
   PubMed Web of Science ®Google Scholar
• Dallakyan, S., & Olson, A. J. (2015). Small-molecule library screening by docking with PyRx. Methods in Molecular Biology (Clifton, N.J.), 1263, 243–250. https://doi.org/10.1007/978-1-4939-2269-7_19
   PubMedGoogle Scholar
• Das, S. K., Samantaray, D., Mahapatra, A., Pal, N., Munda, R., & Thatoi, H. (2018). Pharmacological activities of leaf and bark extracts of a medicinal mangrove plant Avicennia officinalis L. Clinical Phytoscience, 4(1), 1-10. https://doi.org/10.1186/s40816-018-0072-0
   Google Scholar
• Dearden, J. C. (2007). In silico prediction of ADMET properties: How far have we come? Expert Opinion on Drug Metabolism & Toxicology, 3(5), 635–639. https://doi.org/10.1517/17425255.3.5.635
   PubMed Web of Science ®Google Scholar
• Devriese, L. A. (1990). Staphylococci in healthy and diseased animals. Journal of Applied Bacteriology, 69(S19), 71S–80S. https://doi.org/10.1111/j.1365-2672.1990.tb01799.x
   Google Scholar
• Dineshkumar, B., Vigneshkumar, P., Bhuvaneshwaran, S. P., & Mitra, A. (2010). Phyto-pharmacology of Acalypha indica: A review. International Journal of BioSciences, Alternative and Holistic Medicine, 1, 27–32.
   Google Scholar
• Eberhardt, J., Santos-Martins, D., Tillack, A. F., & Forli, S. (2021). AutoDock Vina 1.2.0: New docking methods, expanded force field, and python bindings. Journal of Chemical Information and Modeling, 61(8), 3891–3898. https://doi.org/10.1021/acs.jcim.1c00203
   PubMed Web of Science ®Google Scholar
• Elend, L., Jacobsen, L., Cofala, T., Prellberg, J., Teusch, T., Kramer, O., & Solov’yov, I. A. (2022). Design of SARS-CoV-2 Main Protease Inhibitors Using Artificial Intelligence and Molecular Dynamic Simulations. Molecules (Basel, Switzerland), 27(13), 4020. https://doi.org/10.3390/molecules27134020
   PubMed Web of Science ®Google Scholar
• Elisha, I. L., Botha, F. S., McGaw, L. J., & Eloff, J. N. (2017). The antibacterial activity of extracts of nine plant species with good activity against Escherichia coli against five other bacteria and cytotoxicity of extracts. BMC Complementary and Alternative Medicine, 17(1), 133. https://doi.org/10.1186/s12906-017-1645-z
   PubMedGoogle Scholar
• Essmann, U., Perera, L., Berkowitz, M. L., Darden, T., Lee, H., & Pedersen, L. G. (1995). A smooth particle mesh Ewald method. The Journal of Chemical Physics, 103(19), 8577–8593. https://doi.org/10.1063/1.470117
   Web of Science ®Google Scholar
• Evangelista Falcon, W., Ellingson, S. R., Smith, J. C., & Baudry, J. (2019). Ensemble docking in drug discovery: How many protein configurations from molecular dynamics simulations are needed to reproduce known ligand binding? The Journal of Physical Chemistry. B, 123(25), 5189–5195. https://doi.org/10.1021/acs.jpcb.8b11491
   PubMed Web of Science ®Google Scholar
• Ferraro, M., Decherchi, S., De Simone, A., Recanatini, M., Cavalli, A., & Bottegoni, G. (2020). Multi-target dopamine D3 receptor modulators: Actionable knowledge for drug design from molecular dynamics and machine learning. European Journal of Medicinal Chemistry, 188, 111975. https://doi.org/10.1016/j.ejmech.2019.111975
   PubMed Web of Science ®Google Scholar
• Giuliano, C., Patel, C. R., & Kale-Pradhan, P. B. (2019). A guide to bacterial culture identification and results interpretation. A Peer-Reviewed Journal for Formulary Management, 44(4), 192–200.
   PubMedGoogle Scholar
• Goodsell, D. S., Zardecki, C., Di Costanzo, L., Duarte, J. M., Hudson, B. P., Persikova, I., Segura, J., Shao, C., Voigt, M., Westbrook, J. D., Young, J. Y., & Burley, S. K. (2020). RCSB Protein Data Bank: Enabling biomedical research and drug discovery. Protein Science: A Publication of the Protein Society, 29(1), 52–65. https://doi.org/10.1002/pro.3730
   PubMed Web of Science ®Google Scholar
• Guillén-Meléndez, G. A., Villa-Cedillo, S. A., Pérez-Hernández, R. A., Castillo-Velázquez, U., Salas-Treviño, D., Saucedo-Cárdenas, O., Montes-de-Oca-Luna, R., Gómez-Tristán, C. A., Garza-Arredondo, A. J., Zamora-Ávila, D. E., de Jesús Loera-Arias, M., & Soto-Domínguez, A. (2021). Cytotoxic effect in vitro of acalypha monostachya extracts over human tumor cell lines. Plants (Basel, Switzerland), 10(11), 2326. https://doi.org/10.3390/plants10112326
   PubMedGoogle Scholar
• Halgren, T. A. (1996). Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions. Journal of Computational Chemistry, 17(5–6), 520–552.
   Web of Science ®Google Scholar
• Hanwell, M. D., Curtis, D. E., Lonie, D. C., Vandermeersch, T., Zurek, E., & Hutchison, G. R. (2012). Avogadro: An advanced semantic chemical editor, visualization, and analysis platform. Journal of Cheminformatics, 4(1), D1102 -1109. https://doi.org/10.1186/1758-2946-4-17
   PubMedGoogle Scholar
• Haruna, M. (2013). Antibacterial and antifungal activity of Acalypha wilkesiana. European Journal of Medicinal Plants, 3(1), 52–64. https://doi.org/10.9734/EJMP/2013/2220
   Google Scholar
• Harvey, M. J., & De Fabritiis, G. (2009). An implementation of the smooth particle mesh Ewald method on GPU hardware. Journal of Chemical Theory and Computation, 5(9), 2371–2377. https://doi.org/10.1021/ct900275y
   PubMed Web of Science ®Google Scholar
• Hassan-Abdallah, A., Merito, A., Hassan, S., Aboubaker, D., Djama, M., Asfaw, Z., & Kelbessa, E. (2013). Medicinal plants and their uses by the people in the Region of Randa, Djibouti. Journal of Ethnopharmacology, 148(2), 701–713. https://doi.org/10.1016/j.jep.2013.05.033
   PubMed Web of Science ®Google Scholar
• Hiremath, S. P., Rudresh, K., Badami, S., Patil, S. B., & Patil, S. R. (1999). Post-coital antifertility activity of Acalypha indica L. Journal of Ethnopharmacology, 67(3), 253–258. https://doi.org/10.1016/S0378-8741(98)00213-X
   PubMed Web of Science ®Google Scholar
• Itam, A., Wati, M. S., Agustin, V., Sabri, N., Jumanah, R. A., & Efdi, M. (2021). Comparative study of phytochemical, antioxidant, and cytotoxic activities and phenolic content of Syzygium aqueum (Burm. f. Alston f.) extracts growing in West Sumatera Indonesia. TheScientificWorldJournal, 2021, 5537597–5537599. https://doi.org/10.1155/2021/5537597
   PubMedGoogle Scholar
• Jaalama, M., Palomäki, O., Vuento, R., Jokinen, A., & Uotila, J. (2018). Prevalence and clinical significance of Streptococcus dysgalactiae subspecies equisimilis (Groups C or G Streptococci) colonization in pregnant women: A retrospective cohort study. Infectious Diseases in Obstetrics and Gynecology, 2018, 2321046–2321047. https://doi.org/10.1155/2018/2321046
   PubMedGoogle Scholar
• Jahan, I., Tona, M. R., Sharmin, S., Sayeed, M. A., Tania, F. Z., Paul, A., Chy, M. N. U., Rakib, A., Emran, T. B., & Simal-Gandara, J. (2020). GC-MS phytochemical profiling, pharmacological properties, and in silico studies of chukrasia velutina leaves: A novel source for bioactive agents. Molecules (Basel, Switzerland), 25(15), 3536. https://doi.org/10.3390/molecules25153536
   PubMed Web of Science ®Google Scholar
• Jain, R., & Jain, S. K. (2011). Screening of in vitro cytotoxic activity of some medicinal plants used traditionally to treat cancer in Chhattisgarh state, India. Asian Pacific Journal of Tropical Biomedicine, 1(2), S147–S150. https://doi.org/10.1016/S2221-1691(11)60144-5
   PubMedGoogle Scholar
• Kaminski, G., & Jorgensen, W. L. (1996). Performance of the AMBER94, MMFF94, and OPLS-AA force fields for modeling organic liquids. The Journal of Physical Chemistry, 100(46), 18010–18013. https://doi.org/10.1021/jp9624257
   Web of Science ®Google Scholar
• Karchesy, Y. M., Kelsey, R. G., Constantine, G., & Karchesy, J. J. (2016). Biological screening of selected Pacific Northwest forest plants using the brine shrimp (Artemia salina) toxicity bioassay. SpringerPlus, 5(1), 1-9. https://doi.org/10.1186/s40064-016-2145-1
   PubMedGoogle Scholar
• Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA, Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE. (2018). PubChem 2019 update: Improved access to chemical data. Nucleic Acids Research, 5, 1–9.
   Google Scholar
• 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), D1202–13. https://doi.org/10.1093/nar/gkv951
   PubMed Web of Science ®Google Scholar
• Kisby, G. E., Fry, R. C., Lasarev, M. R., Bammler, T. K., Beyer, R. P., Churchwell, M., Doerge, D. R., Meira, L. B., Palmer, V. S., Ramos-Crawford, A.-L., Ren, X., Sullivan, R. C., Kavanagh, T. J., Samson, L. D., Zarbl, H., & Spencer, P. S. (2011). The cycad genotoxin MAM modulates brain cellular pathways involved in neurodegenerative disease and cancer in a DNA damage-linked manner. PloS One, 6(6), e20911. https://doi.org/10.1371/journal.pone.0020911
   PubMed Web of Science ®Google Scholar
• Krieger, E., & Vriend, G. (2014). YASARA View—molecular graphics for all devices—from smartphones to workstations. Bioinformatics (Oxford, England), 30(20), 2981–2982. https://doi.org/10.1093/bioinformatics/btu426
   PubMed Web of Science ®Google Scholar
• Krieger, E., & Vriend, G. (2015). New ways to boost molecular dynamics simulations. Journal of Computational Chemistry, 36(13), 996–1007. https://doi.org/10.1002/jcc.23899
   PubMed Web of Science ®Google Scholar
• Krieger, E., Dunbrack, R. L., Hooft, R. W. W., & Krieger, B. (2012). Assignment of protonation states in proteins and ligands: Combining pK a prediction with hydrogen bonding network optimization. Methods in Molecular Biology, 819, 405–421. https://doi.org/10.1007/978-1-61779-465-0_25
   PubMedGoogle Scholar
• Krieger, E., Nielsen, J. E., Spronk, C. A. E. M., & Vriend, G. (2006). Fast empirical pKa prediction by Ewald summation. Journal of Molecular Graphics & Modelling, 25(4), 481–486. https://doi.org/10.1016/j.jmgm.2006.02.009
   PubMed Web of Science ®Google Scholar
• Kumar, Banoth Karan, Sekhar, Kondapalli Venkata Gowri Chandra, Ojha, Rupal, Prajapati, Vijay Kumar, Pai, Aravinda, Murugesan, Sankaranarayanan, Faheem . (2022). Pharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from natural product databases. Journal of Biomolecular Structure & Dynamics, 40(3):1363–1386. https://doi.org/10.1080/07391102.2020.1824814
   PubMed Web of Science ®Google Scholar
• Kurisu, G. (2022). Fifty years of protein data bank in the journal of biochemistry. Journal of Biochemistry, 171(1), 3–11. https://doi.org/10.1093/jb/mvab133
   PubMed Web of Science ®Google Scholar
• Land, H., & Humble, M. S. (2018). YASARA: A tool to obtain structural guidance in biocatalytic investigations. Methods in Molecular Biology (Clifton, N.J.), 1685, 43–67. https://doi.org/10.1007/978-1-4939-7366-8_4
   PubMedGoogle Scholar
• Lax, A. J., & Thomas, W. (2002). How bacteria could cause cancer: One step at a time. Trends in Microbiology, 10(6), 293–299. https://doi.org/10.1016/S0966-842X(02)02360-0
   PubMed Web of Science ®Google Scholar
• Li, J., Zhou, N., Luo, K., Zhang, W., Li, X., Wu, C., & Bao, J. (2014). In silico discovery of potential VEGFR-2 inhibitors from natural derivatives for anti-angiogenesis therapy. International Journal of Molecular Sciences, 15(9), 15994–16011. https://doi.org/10.3390/ijms150915994
   PubMed Web of Science ®Google Scholar
• Mager, D. L. (2006). Bacteria and cancer: Cause, coincidence or cure? A review. Journal of Translational Medicine, 4(1), 14. https://doi.org/10.1186/1479-5876-4-14
   PubMedGoogle Scholar
• Marwah, R. G., Fatope, M. O., Mahrooqi, R. A., Varma, G. B., Abadi, H. A., & Al-Burtamani, S. K. S. (2007). Antioxidant capacity of some edible and wound healing plants in Oman. Food Chem., 101(2), 465–470. https://doi.org/10.1016/j.foodchem.2006.02.001
   Web of Science ®Google Scholar
• Mendelsohn, J., & Baselga, J. (2000). The EGF receptor family as targets for cancer therapy. Oncogene, 19(56), 6550–6565. https://doi.org/10.1038/sj.onc.1204082
   PubMed Web of Science ®Google Scholar
• Mishra, S., Aeri, V., Gaur, P. K., & Jachak, S. M. (2014). Phytochemical, therapeutic, and ethnopharmacological overview for a traditionally important herb: Boerhavia diffusa linn. BioMed Research International, 2014, 808302–808319. https://doi.org/10.1155/2014/808302
   PubMed Web of Science ®Google Scholar
• Mohamed, E. A. R., Abdelwahab, S. F., Alqaisi, A. M., Nasr, A. M. S., & Hassan, H. A. (2022). Identification of promising anti-EBOV inhibitors: De novo drug design, molecular docking and molecular dynamics studies. Royal Society Open Science, 9(9), 220369. https://doi.org/10.1098/rsos.220369
   PubMed Web of Science ®Google Scholar
• Mudgal, V. (1975). Studies on medicinal properties of Convolvulus pluricaulis and Boerhaavia diffusa. Planta Medica, 28(1), 62–68. https://doi.org/10.1055/s-0028-1097830
   PubMed Web of Science ®Google Scholar
• Naher, S., Aziz, M. A., Akter, M. I., Rahman, S. M. M., Sajon, S. R., & Mazumder, K. (2019). Anti-diarrheal activity and brine shrimp lethality bioassay of methanolic extract of Cordyline fruticosa (L.) A. Chev. leaves. Clinical Phytoscience, 5(1), 1-6. https://doi.org/10.1186/s40816-019-0109-z
   Google Scholar
• Nayak, P., & Thirunavoukkarasu, M. (2016). A review of the plant Boerhaavia diffusa: Its chemistry, pharmacology and therapeutical potential. The Journal of Phytopharmacology, 5(2), 83–92. https://doi.org/10.31254/phyto.2016.5208
   Google Scholar
• Nicholson, R. I., Gee, J. M. W., & Harper, M. E. (2001). EGFR and cancer prognosis. European Journal of Cancer, 37, 9–15. https://doi.org/10.1016/s0959-8049(01)00231-3
   PubMed Web of Science ®Google Scholar
• Norinder, U., & Bergström, C. A. S. (2008). Prediction of ADMET Properties. Chemical Biology, 3, 3:1003–42. https://doi.org/10.1002/9783527619375.ch16
   Google Scholar
• Nostro, A., Germanò, M. P., D'angelo, V., Marino, A., & Cannatelli, M. A. (2000). Extraction methods and bioautography for evaluation of medicinal plant antimicrobial activity. Letters in Applied Microbiology, 30(5), 379–384. https://doi.org/10.1046/j.1472-765x.2000.00731.x
   PubMed Web of Science ®Google Scholar
• Noumedem, J. A. K., Tamokou J de, D., Teke, G. N., Momo, R. C. D., Kuete, V., & Kuiate, J. R. (2013). Phytochemical analysis, antimicrobial and radical-scavenging properties of Acalypha manniana leaves. SpringerPlus, 2(1), 503. https://doi.org/10.1186/2193-1801-2-503
   PubMedGoogle Scholar
• Park, S., Bin , Aoki, T., & Jung, T. S. (2012). Pathogenesis of and strategies for preventing Edwardsiella tarda infection in fish. Veterinary Research, 43(1), 1-11. https://doi.org/10.1186/1297-9716-43-67
   Google Scholar
• Patel, M., Verma, R., & Srivastav, P. (2014). Antioxidant activity of Boerhavia Diffusa extract. International Journal of Pharmacognosy and Phytochemical Research, 6, 598–605.
   Google Scholar
• Pawar, R. P., & Rohane, S. H. (2021). Role of Autodock vina in PyRx molecular docking. Asian Journal of Research in Chemistry, 14, 132–134.
   Google Scholar
• Pawar, S. S., & Rohane, S. H. (2021). Review on Discovery Studio: An important tool for molecular docking. Asian Journal of Research in Chemistry, 14(1), 1–3. https://doi.org/10.5958/0974-4150.2021.00014.6
   Google Scholar
• Perumal, S., & Sellamuthu, M. (2007). The antioxidant activity and free radical-scavenging capacity of dietary phenolic extracts from horse gram (Macrotyloma uniflorum (Lam.) Verdc.) seeds. Food Chemistry, 105, 950–958.
   Web of Science ®Google Scholar
• Pinto, M. P., Owen, G. I., Retamal, I., & Garrido, M. (2017). Angiogenesis inhibitors in early development for gastric cancer. Expert Opinion on Investigational Drugs, 26(9), 1007–1017. https://doi.org/10.1080/13543784.2017.1361926
   PubMed Web of Science ®Google Scholar
• Pires, D. E. V., Blundell, T. L., & Ascher, D. B. (2015). pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. Journal of Medicinal Chemistry, 58(9), 4066–4072. https://doi.org/10.1021/acs.jmedchem.5b00104
   PubMed Web of Science ®Google Scholar
• Puranik, N. V., & Srivastava, P. (2017). First synthesis of rugosaflavonoid and its derivatives and their activity against breast cancer. RSC Advances, 7(52), 33052–33060. https://doi.org/10.1039/C7RA04971D
   Web of Science ®Google Scholar
• Purohit, S. S., Sharma, A. K., Prajapati, N. D., & Kumar, T. (2009). A handbook of medicinal plants: A complete source book. Edition 2, pp. 352–353.
   Google Scholar
• Qiu, S., Sun, H., Zhang, A.-H., Xu, H.-Y., Yan, G.-L., Han, Y., & Wang, X.-J. (2014). Natural alkaloids: Basic aspects, biological roles, and future perspectives. Chinese Journal of Natural Medicines, 12(6), 401–406. https://doi.org/10.1016/S1875-5364(14)60063-7
   PubMed Web of Science ®Google Scholar
• Qureshi, S. J., and Khan, M. A. (2000). Ethnobotanical study of Kahuta from Rawalpindi District Pakistan. Journal of Biological Sciences, 1(1), 27–30. https://doi.org/10.3923/jbs.2001.27.30
   Google Scholar
• Rampogu, S., Baek, A., Zeb, A., & Lee, K. W. (2018). Exploration for novel inhibitors showing back-to-front approach against VEGFR-2 kinase domain (4AG8) employing molecular docking mechanism and molecular dynamics simulations. BMC Cancer, 18(1), 1-21. https://doi.org/10.1186/s12885-018-4050-1
   PubMedGoogle Scholar
• Rauf, M. A., Zubair, S., & Azhar, A. (2015). Ligand docking and binding site analysis with pymol and autodock/vina. International Journal of Basic and Applied Sciences, 4(2), 168. https://doi.org/10.14419/ijbas.v4i2.4123
   Google Scholar
• Ravi, S., Jyothi, P., Shanmugam, B., Subbaiah, G. V., Prasad, S. H., & Sathyavelu Reddy, K. (2021). A comprehensive review on traditional knowledge, phytochemistry and pharmacological properties of Acalypha indica L. Pharmacognosy Reviews, 15(30), 134–185. https://doi.org/10.5530/phrev.2021.15.16
   Google Scholar
• Reddy, J. S., Rao, P. R., & Reddy, M. S. (2002). Wound healing effects of Heliotropium indicum, Plumbago zeylanicum and Acalypha indica in rats. Journal of Ethnopharmacology, 79(2), 249–251. https://doi.org/10.1016/S0378-8741(01)00388-9
   PubMed Web of Science ®Google Scholar
• Rehamn, S. (2011). Culture and ethnobotany of Jaintia tribal community of Meghalaya, Northeast India - a mini review. Indian Journal of Traditional Knowledge, 2010, 9, 38–44.
   Web of Science ®Google Scholar
• Rosignoli, S., & Paiardini, A. (2022). Boosting the Full Potential of PyMOL with Structural Biology Plugins. Biomolecules, 12(12), 1764. https://doi.org/10.3390/biom12121764
   PubMed Web of Science ®Google Scholar
• Salentin, S., Schreiber, S., Haupt, V. J., Adasme, M. F., & Schroeder, M. (n.d). PLIP: Fully automated protein-ligand interaction profile. Nucleic Acids Research, 43(W1), W443–W447. https://doi.org/10.1093/nar/gkv315
   PubMed Web of Science ®Google Scholar
• Salman Khan, M., Ansari, I. A., Ahmad, S., Akhter, F., Hashim, A., & Srivastava, A. K. (2013). Chemotherapeutic potential of boerhaavia diffusa linn: A review. Journal of Applied Pharmaceutical Science, 3, 133–139. https://doi.org/10.7324/JAPS.2013.30126
   Google Scholar
• Salmaso, V., & Moro, S. (2018). Bridging molecular docking to molecular dynamics in exploring ligand-protein recognition process: An overview. Frontiers in Pharmacology, 9, 923. https://doi.org/10.3389/fphar.2018.00923
   PubMed Web of Science ®Google Scholar
• Sati, P., Dhyani, P., Bhatt, I. D., & Pandey, A. (2019). Ginkgo biloba flavonoid glycosides in antimicrobial perspective with reference to extraction method. Journal of Traditional and Complementary Medicine, 9(1), 15–23. https://doi.org/10.1016/j.jtcme.2017.10.003
   PubMedGoogle Scholar
• Sawabe, T., Kita-Tsukamoto, K., & Thompson, F. L. (2007). Inferring the evolutionary history of vibrios by means of multilocus sequence analysis. Journal of Bacteriology, 189(21), 7932–7936. https://doi.org/10.1128/JB.00693-07
   PubMed Web of Science ®Google Scholar
• Shanmugapriya, R., Ramanathan, T., & Thirunavukkarasu, T. (2011). Evaluation of antioxidant potential and antibacterial activity of Acalypha indica Linn. using in vitro model. Asian Journal of Biomedical and Pharmaceutical Sciences, 1, 18–22.
   Google Scholar
• Shirwaikar, A., Rajendran, K., Bodla, R., & Kumar, C. D. (2004). Neutralization potential of Viper russelli russelli (Russell’s viper) venom by ethanol leaf extract of Acalypha indica. Journal of Ethnopharmacology, 94(2–3), 267–273. https://doi.org/10.1016/j.jep.2004.05.010
   PubMed Web of Science ®Google Scholar
• Siddhuraju, P., & Becker, K. (2003). Antioxidant properties of various solvent extracts of total phenolic constituents from three different agroclimatic origins of drumstick tree (Moringa oleifera Lam.) leaves. Journal of Agricultural and Food Chemistry, 51(8), 2144–2155. https://doi.org/10.1021/jf020444+
   PubMed Web of Science ®Google Scholar
• Sigismund, S., Avanzato, D., & Lanzetti, L. (2018). Emerging functions of the EGFR in cancer. Molecular Oncology, 12(1), 3–20. https://doi.org/10.1002/1878-0261.12155
   PubMed Web of Science ®Google Scholar
• Simons, M., Gordon, E., & Claesson-Welsh, L. (2016). Mechanisms and regulation of endothelial VEGF receptor signalling. Nature Reviews. Molecular Cell Biology, 17(10), 611–625. https://doi.org/10.1038/nrm.2016.87
   PubMed Web of Science ®Google Scholar
• Sinan, K. I., Akpulat, U., Aldahish, A. A., Celik Altunoglu, Y., Baloğlu, M. C., Zheleva-Dimitrova, D., Gevrenova, R., Lobine, D., Mahomoodally, M. F., Etienne, O. K., Zengin, G., Mahmud, S., & Capasso, R. (2021). LC-MS/HRMS analysis, anti-cancer, anti-enzymatic and anti-oxidant effects of Boerhavia diffusa extracts: A potential raw material for functional applications. Antioxidants (Basel, Switzerland), 10(12), 2003. https://doi.org/10.3390/antiox10122003
   PubMedGoogle Scholar
• Singh, A. K., Raghubanshi, A. S., & Singh, J. S. (2002). Medical ethnobotany of the tribals of Sonaghati of Sonbhadra district, Uttar Pradesh, India. Journal of Ethnopharmacology, 81(1), 31–41. https://doi.org/10.1016/S0378-8741(02)00028-4
   PubMed Web of Science ®Google Scholar
• Singh, D. A. P., Raman, M., Saradha, V., Jayabharathi, P., & Ramesh Saravana Kumar, V. (2004). Acaricidal property of kuppaimeni (Acalypha indica) against natural Psoroptes cuniculi infestation in broiler rabbits. The Indian Journal of Animal Sciences, 74, 1003–1006.
   Web of Science ®Google Scholar
• Śledź, P., & Caflisch, A. (2018). Protein structure-based drug design: From docking to molecular dynamics. Current Opinion in Structural Biology, 48, 93–102. https://doi.org/10.1016/j.sbi.2017.10.010
   PubMed Web of Science ®Google Scholar
• Smeriglio, A., Denaro, M., Barreca, D., Calderaro, A., Bisignano, C., Ginestra, G., Bellocco, E., & Trombetta, D. (2017). In vitro evaluation of the antioxidant, cytoprotective, and antimicrobial properties of essential oil from Pistacia vera L. Variety Bronte Hull. International Journal of Molecular Sciences, 18(6), 1212. https://doi.org/10.3390/ijms18061212
   PubMed Web of Science ®Google Scholar
• Sophia, A., Faiyazuddin, M., Alam, P., Hussain, M. T., & Shakeel, F. (2022). GC–MS characterization and evaluation of antimicrobial, anticancer and wound healing efficiency of combined ethanolic extract of Tridax procumbens and Acalypha indica. Journal of Molecular Structure, 1250, 131678. https://doi.org/10.1016/j.molstruc.2021.131678
   Web of Science ®Google Scholar
• Syed Muzammil, M., Manikandan, M., Jafar, A., Sakthivel, P., Geetha, S., & Malarkodi, R. (2014). Anti-inflammatory studies on Acalypha indica L. leaves by membrane stabilization. Indian J Nat Prod Resour, 5, 195–197.
   Google Scholar
• Tejera, E., Munteanu, C. R., López-Cortés, A., Cabrera-Andrade, A., & Pérez-Castillo, Y. (2020). Drugs repurposing using QSAR, Docking and molecular dynamics for possible inhibitors of the SARS-CoV-2 Mpro protease. Molecules (Basel, Switzerland), 25(21), 5172. https://doi.org/10.3390/molecules25215172
   PubMed Web of Science ®Google Scholar
• Thomas, R., & Weihua, Z. (2019). Rethink of EGFR in cancer with its kinase independent function on board. Frontiers in Oncology, 9, 800. https://doi.org/10.3389/fonc.2019.00800
   PubMed Web of Science ®Google Scholar
• Tian, S., Wang, J., Li, Y., Li, D., Xu, L., & Hou, T. (2015). The application of in silico drug-likeness predictions in pharmaceutical research. Advanced Drug Delivery Reviews, 86, 2–10. https://doi.org/10.1016/j.addr.2015.01.009
   PubMed Web of Science ®Google Scholar
• Uddin, G., Rauf, A., Arfan, M., Ali, M., Qaisar, M., & Saadiq, M. (2012). Preliminary phytochemical screening and antioxidant activity of Bergenia caliata. Middle-East Journal of Scientific Research, 11, 1140–1142.
   Google Scholar
• Upadhyay, B, Roy, Shikha, Kumar, Ashwani, Parveen , et al. Traditional uses of medicinal plants among the rural communities of Churu district in the Thar Desert, India. Journal of Ethnopharmacology, 2007;113:387–99. https://doi.org/10.1016/j.jep.2007.06.010
   PubMed Web of Science ®Google Scholar
• Uzzaman, M., Hasan, M. K., Mahmud, S., Fatema, K., & Matin, M. M. (2021). Structure-based design of new diclofenac: Physicochemical, spectral, molecular docking, dynamics simulation and ADMET studies. Informatics in Medicine Unlocked, 25, 100677. https://doi.org/10.1016/j.imu.2021.100677
   Google Scholar
• Vandamme, P., Pot, B., Falsen, E., Kersters, K., & Devriese, L. A. (1997). Erratum: Taxonomic study of Lancefield streptococcal groups C, G, and L (Streptococcus dysgalactiae) and proposal of S. dysgalactiae subsp. equisimilis subsp. nov. International Journal of Systematic Bacteriology, 47(2), 605–605. https://doi.org/10.1099/00207713-47-2-605
   Google Scholar
• Vieira, T. F., & Sousa, S. F. (2019). Comparing AutoDock and Vina in ligand/decoy discrimination for virtual screening. Applied Sciences, 9(21), 4538. https://doi.org/10.3390/app9214538
   Google Scholar
• Vila, R., Iglesias, J., Cañigueral, S., Santana, A. I., Solís, P. N., & Gupta, M. P. (2004). Constituents and biological activity of the essential oil of eugenia acapulcensis steud. Journal of Essential Oil Research, 16(4), 384–386. https://doi.org/10.1080/10412905.2004.9698750
   Web of Science ®Google Scholar
• Wang, J., Wolf, R. M., Caldwell, J. W., Kollman, P. A., & Case, D. A. (2004). Development and testing of a general Amber force field. Journal of Computational Chemistry, 25(9), 1157–1174. https://doi.org/10.1002/jcc.20035
   PubMed Web of Science ®Google Scholar
• Yadav, H. N., Sharma, U. S., Singh, S., & Gupta, Y. K. (2019). Effect of combination of Tribulus terrestris, Boerhavia diffusa and Terminalia chebula reverses mercuric chloride-induced nephrotoxicity and renal accumulation of mercury in rat. Oriental Pharmacy and Experimental Medicine, 19(4), 497–507. https://doi.org/10.1007/s13596-019-00381-1
   Web of Science ®Google Scholar
• Yu, J., Zhang, Y., Leung, L. H., Liu, L., Yang, F., & Yao, X. (2016). Efficacy and safety of angiogenesis inhibitors in advanced gastric cancer: A systematic review and meta-analysis. Journal of Hematology & Oncology, 9(1), 1-9. https://doi.org/10.1186/s13045-016-0340-8
   Google Scholar
• Zahidin, N. S., Saidin, S., Zulkifli, R. M., Muhamad, I. I., Ya’akob, H., & Nur, H. (2017). A review of Acalypha indica L. (Euphorbiaceae) as traditional medicinal plant and its therapeutic potential. Journal of Ethnopharmacology, 207, 146–173. https://doi.org/10.1016/j.jep.2017.06.019
   PubMed Web of Science ®Google Scholar
• Zhang, M. Q., & Wilkinson, B. (2007). Drug discovery beyond the “rule-of-five”. Current Opinion in Biotechnology, 18(6), 478–488. https://doi.org/10.1016/j.copbio.2007.10.005
   PubMed Web of Science ®Google Scholar
• Zhang, Y., Chen, L., Wang, Z., Zhu, Y., Jiang, H., Xu, J., & Xiong, F. (2023). Design of novel DABO derivatives as HIV-1 RT inhibitors using molecular docking, molecular dynamics simulations and ADMET properties. Journal of Biomolecular Structure & Dynamics, 2023, 1–18. https://doi.org/10.1080/07391102.2023.2219331
   Google Scholar
• Zhang, Y.-L., Yuan, J.-Q., Wang, K.-F., Fu, X.-H., Han, X.-R., Threapleton, D., Yang, Z.-Y., Mao, C., & Tang, J.-L. (2016). The prevalence of EGFR mutation in patients with non-small cell lung cancer: A systematic review and meta-analysis. Oncotarget, 7(48), 78985–78993. https://doi.org/10.18632/oncotarget.12587
   PubMedGoogle Scholar
• Zhishen, J., Mengcheng, T., & Jianming, W. (1999). The determination of flavonoid contents in mulberry and their scavenging effects on superoxide radicals. Food Chemistry, 64(4), 555–559. https://doi.org/10.1016/S0308-8146(98)00102-2
   Web of Science ®Google Scholar
• Zirihi, G. N., Mambu, L., Guédé-Guina, F., Bodo, B., & Grellier, P. (2005). In vitro antiplasmodial activity and cytotoxicity of 33 West African plants used for treatment of malaria. Journal of Ethnopharmacology, 98(3), 281–285. https://doi.org/10.1016/j.jep.2005.01.004
   PubMed Web of Science ®Google Scholar