In Silico Molecular Docking & ADMET Study Of Benzothiazole Fused With 1,3,4-Oxadiazole Derivatives For Anti-Cancer Activity
Keywords:
Benzothiazole, Molecular docking, ADME, Toxicity, Anticancer activity
Abstract
Currently, the primary technique for evaluating potential ADME, harmful effects of medication candidates is animal testing. An alternate strategy is to use in silico prediction techniques, which rationalise preclinical medication development in order to cut costs, time, and animal experimentation. In present study, we used Molegro virtual docker 6.0, Swiss ADME, ProTox II and PASS online web server for the prediction of best derivative for anticancer activity. A disorder called cancer is characterised by uncontrollably proliferating cells, which can spread or signal other health problems. More than one hundred distinct forms of cancer influence people. Some cancers encourage fast cell proliferation, although others cause cells to divide and grow slowly. Some diseases, such as leukemia, create visible tumours, whereas others, such as breast cancer. In present work new Benzothiazole fussed 1,3,4-oxadiazoe derivatives were predicted and evaluate for in silico anti-cancer study. The protein (PDB ID: 3ERT) was chosen as the target since it contains ER-alpha and is listed in the Protein Data Bank. Five analogs SPZ1, SPZ3, SPZ6, SPZ10 & SPZ11 were showed very good mol-dock score pasturing in the middle -123.14 to -165.72 whereas both standard drugs Tamoxifen and Raloxifen showed mol-dock score -146.08 and -165.06 respectively which is comparatively lower than hypothetical synthesize compounds. Log P data of predicted analogs were founded to be less than five except SPZ2, SPZ4, SPZ7, SPZ8, SPZ9 & SPZ12 (Log P=5.05 to 5.99), reveal good membrane permeable. It was discovered that SP1, SP3, SP6, and SP11 have an active mutagenicity with a probability of 0.51. The immune and cytotoxicity of the all the predicted derivatives was found to be inactive.
References
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2. Ranjan, A., Sharma, D., Srivastava, A.K., Varma, A., Jayadev, M.S. and Joshi, R.K., 2022. Evaluation of anticancer activity of ferrocene based benzothiazole and β ketooxothioacetal. Journal of Organometallic Chemistry, 979, p.122500.
3. Sharma, P.C., Sharma, D., Sharma, A., Bansal, K.K., Rajak, H., Sharma, S. and Thakur, V.K., 2020. New horizons in benzothiazole scaffold for cancer therapy: Advances in bioactivity, functionality, and chemistry. Applied Materials Today, 20, p.100783.
4. http://en.wikipedia.org/wiki/Benzothiazole properties, accessed on 2024-01-01
5. Abd El-Meguid, E.A., Moustafa, G.O., Awad, H.M., Zaki, E.R. and Nossier, E.S., 2021. Novel benzothiazole hybrids targeting EGFR: Design, synthesis, biological evaluation and molecular docking studies. Journal of Molecular Structure, 1240, p.130595.
6. Harisha, S., Keshavayya, J., Prasanna, S.M. and Hoskeri, H.J., 2020. Synthesis, characterization, pharmacological evaluation and molecular docking studies of benzothiazole azo derivatives. Journal of Molecular Structure, 1218, p.128477.
7. Liu, K., Ding, Y. and Kang, C., 2020. Synthesis and antiproliferative activity of new n-acylhydrazone derivatives containing Benzothiazole and indole based moiety. Pharmaceutical Chemistry Journal, 54, pp.345-352.
8. Mokhtar, A.M., El-Messery, S.M., Ghaly, M.A. and Hassan, G.S., 2020. Targeting EGFR tyrosine kinase: Synthesis, in vitro antitumor evaluation, and molecular modeling studies of benzothiazole-based derivatives. Bioorganic chemistry, 104, p.104259
9. Bansode, P., Pore, D., Tayade, S., Patil, S., Choudhari, P. and Rashinkar, G., 2023. Remarkable anti-breast cancer activity and molecular docking studies of ferrocene tethered pyrimidobenzothiazoles and pyrimidobenzimidazoles. Results in Chemistry, 5, p.100758.
10. Abdullahi, S.H., Moin, A.T., Uzairu, A., Umar, A.B., Ibrahim, M.T., Usman, M.T., Nawal, N., Bayil, I. and Zubair, T., 2024. Molecular docking studies of some benzoxazole and benzothiazole derivatives as VEGFR-2 target inhibitors: in silico design, MD simulation, pharmacokinetics and DFT studies. Intelligent Pharmacy, 2(2), pp.232-250.
11. Abd El-Meguid, E.A., Naglah, A.M., Moustafa, G.O., Awad, H.M. and El Kerdawy, A.M., 2022. Novel benzothiazole-based dual VEGFR-2/EGFR inhibitors targeting breast and liver cancers: Synthesis, cytotoxic activity, QSAR and molecular docking studies. Bioorganic & Medicinal Chemistry Letters, 58, p.128529.
12. Chen, Z., Wu, Y., Zhang, Q. and Zhang, Y., 2020. Biological properties of a benzothiazole-based mononuclear platinum (II) complex as a potential anticancer agent. Journal of Coordination Chemistry, 73(12), pp.1817-1832.
13. Kaushik, C.P. and Chahal, M., 2020. Synthesis and antibacterial activity of benzothiazole and benzoxazole-appended substituted 1, 2, 3-triazoles. Journal of Chemical Sciences, 132, pp.1-10.
14. Costa, L.D., Guieu, S., Maria do Amparo, F.F. and Tomé, A.C., 2024. Synthesis of 2-alkyl-and 2-arylthiazolo [5, 4-c] isoquinolines and in silico prediction of their biological activities and toxicity. Journal of Molecular Structure, p.137851.
15. Vemuluri, S.P., Somarapu, V.L. and Eppakayala, L., 2024. Design, synthesis and anticancer evaluation of various aryl amide derivatives of thiazole-benzothiazole-pyrimidines. Results in Chemistry, p.101403.
16. Gu, J., Guo, L., Chen, C., Ji, G. and Wang, L., 2024. Neurobehavioral toxic effects and mechanisms of 2-aminobenzothiazole exposure on zebrafish. Science of The Total Environment, 913, p.169495.
17. Aljuhani, A., Almehmadi, M.A., Barnawi, I.O., Rezki, N., Ali, I., Messali, M. and Aouad, M.R., 2021. Microwave versus conventional synthesis, anticancer, DNA binding and docking studies of some 1, 2, 3-triazoles carrying benzothiazole. Arabian Journal of Chemistry, 14(3), p.102997.
18. Govindaiah, S., Naha, S., Rao, T.M., Revanasiddappa, B.C., Srinivasa, S.M., Parashuram, L., Velmathi, S. and Sreenivasa, S., 2021. Sulfated magnesium zirconate catalyzed synthesis, antimicrobial, antioxidant, anti-inflammatory, and anticancer activity of benzo [d] thiazole-hydrazone analogues and its molecular docking. Results in Chemistry, 3, p.100197.
19. Godfrey, O.C., Anna, I., Qader, S.W., Sampathkumar, G., Nwoha, T.C., Runde, M., Nwokolo, O.A., Iyam, S.O., Edo, G.D., Benjamin, I. and Louis, H., 2023. Impact of polar (DMSO, ethanol, water) solvation on geometry, spectroscopy (FT-IR, UV, NMR), quantum chemical parameters, and the antifungal activities of benzothiazole derivative by molecular docking approach. Chemical Physics Impact, 7, p.100349.
20. Bhutani, R., Pathak, D.P., Kapoor, G., Husain, A. and Iqbal, M.A., 2019. Novel hybrids of benzothiazole-1, 3, 4-oxadiazole-4-thiazolidinone: Synthesis, in silico ADME study, molecular docking and in vivo anti-diabetic assessment. Bioorganic chemistry, 83, pp.6-19.
21. James, J.P., Ail, P.D., Crasta, L., Kamath, R.S., Shura, M.H. and Sindhu, T.J., 2024. In silico ADMET and molecular interaction profiles of phytochemicals from medicinal plants in Dakshina Kannada. Journal of Health and Allied Sciences NU, 14(02), pp.190-201.
22. Delaney, J.S., 2004. ESOL: estimating aqueous solubility directly from molecular structure. Journal of chemical information and computer sciences, 44(3), pp.1000-1005.
23. Ali, J., Camilleri, P., Brown, M. B., Hutt, A. J. & Kirton, S. B. Revisiting the general solubility equation: in silico prediction of aqueous solubility incorporating the effect of topographical polar surface area. J. Chem. Inf. Model. 52, 420–428 (2012).
24. Daina, A. and Zoete, V., 2016. A boiled‐egg to predict gastrointestinal absorption and brain penetration of small molecules. ChemMedChem, 11(11), pp.1117-1121.
25. Daina, A., Michielin, O. and Zoete, V., 2017. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific reports, 7(1), p.42717.
26. Baell, J.B. and Holloway, G.A., 2010. New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), pp.2719-2740.
27. Husain, A., Ahmad, A., Khan, S.A., Asif, M., Bhutani, R. and Al-Abbasi, F.A., 2016. Synthesis, molecular properties, toxicity and biological evaluation of some new substituted imidazolidine derivatives in search of potent anti-inflammatory agents. Saudi Pharmaceutical Journal, 24(1), pp.104-114.
28. Asif, M., Acharya, M. and Lakshmayya Singh, A., 2015. In-silico physicochemical bioactivities and toxicities prediction of 3-chloro-6-arylpyridazines and 6-aryl-4, 5-dihydropyridazine-3 (2H)-thiones having antitubercular activity. RGUHS J Pharm Sci, 5(2), pp.81-7.
29. Moriles, K., Zubair, M. and Azer, S., 2024. Alanine Aminotransferase (ALT) Test. StatPearls.
30. Navarro, J., Hadjikakou, M., Ridoutt, B., Parry, H. and Bryan, B.A., 2021. Pesticide toxicity hazard of agriculture: regional and commodity hotspots in Australia. Environmental Science & Technology, 55(2), pp.1290-1300.
31. Ahamad, A. and Kumar, J., 2023. Pyrethroid pesticides: an overview on classification, toxicological assessment and monitoring. Journal of Hazardous Materials Advances, p.100284.
32. Yadav, I.C. and Devi, N.L., 2017. Pesticides classification and its impact on human and environment. Environmental science and engineering, 6, pp.140-158.
33. Drwal, M.N., Banerjee, P., Dunkel, M., Wettig, M.R. and Preissner, R., 2014. ProTox: a web server for the in silico prediction of rodent oral toxicity. Nucleic acids research, 42(W1), pp.W53-W58.
34. Basketter, D., Clewell, H., Kimber, I., Rossi, A., Blaauboer, B., Burrier, R., Daneshian, M., Eskes, C., Goldberg, A., Hasiwa, N. and Hoffmann, S., 2012. A roadmap for the development of alternative (non-animal) methods for systemic toxicity testing.
35. Banerjee, P., Eckert, A.O., Schrey, A.K. and Preissner, R., 2018. ProTox-II: a webserver for the prediction of toxicity of chemicals. Nucleic acids research, 46(W1), pp.W257-W263.
36. Siramshetty, V.B., Nickel, J., Omieczynski, C., Gohlke, B.O., Drwal, M.N. and Preissner, R., 2016. WITHDRAWN—a resource for withdrawn and discontinued drugs. Nucleic acids research, 44(D1), pp.D1080-D1086.
37. Zhang, L., McHale, C.M., Greene, N., Snyder, R.D., Rich, I.N., Aardema, M.J., Roy, S., Pfuhler, S. and Venkatactahalam, S., 2014. Emerging approaches in predictive toxicology. Environmental and molecular mutagenesis, 55(9), pp.679-688.
38. Kroes, R., Renwick, A.G., Cheeseman, M., Kleiner, J., Mangelsdorf, I., Piersma, A., Schilter, B., Schlatter, J., Van Schothorst, F., Vos, J.G. and Würtzen, G., 2004. Structure-based thresholds of toxicological concern (TTC): guidance for application to substances present at low levels in the diet. Food and chemical toxicology, 42(1), pp.65-83.
39. Ames, B.N., Durston, W.E., Yamasaki, E. and Lee, F.D., 1973. Carcinogens are mutagens: a simple test system combining liver homogenates for activation and bacteria for detection. Proceedings of the National Academy of Sciences, 70(8), pp.2281-2285.
40. Wang, X., Li, N., Ma, M., Han, Y. and Rao, K., 2022. Immunotoxicity in vitro assays for environmental pollutants under paradigm shift in toxicity tests. International Journal of Environmental Research and Public Health, 20(1), p.273.
41. Lagunin A, Stepanchikova A, Filimonov D, Poroikov V. PASS: prediction of activity spectra for biologically active substances. Bioinformatics. 2000; 16(8):747-8.
42. Sadym A, Lagunin A, Filimonov D, Poroikov V. Prediction of biological activity spectra via the Internet. SAR and QSAR in Environmental Research. 2003; 14(5-6):339-47.
43. Stepanchikova AV, Lagunin AA, Filimonov DA, Poroikov VV. Prediction of biological activity spectra for substances: Evaluation on the diverse sets of drug-like structures. Current medicinal chemistry. 2003; 10(3):225-33.
Published
2024-07-02
How to Cite
Sahil Banwala, Sharad Sardana, & Rakesh K. Sindhu. (2024). In Silico Molecular Docking & ADMET Study Of Benzothiazole Fused With 1,3,4-Oxadiazole Derivatives For Anti-Cancer Activity. Revista Electronica De Veterinaria, 25(1), 584-599. https://doi.org/10.53555/redvet.v25i1.601
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