Synthesis, molecular docking and QSAR study of thiazole clubbed pyrazole hybrid as α-amylase inhibitor

References

• Achary, P. G. R., Toropova, A. P., & Toropov, A. A. (2019). Combinations of graph invariants and attributes of simplified molecular input-line entry system (SMILES) to build up models for sweetness. Food Research International, 122, 40–46. doi:10.1016/j.foodres.2019.03.067
   PubMed Web of Science ®Google Scholar
• Adil, M., Khan, R. A., Kalam, A., Venkata, S. K., Kandhare, A. D., Ghosh, P., & Sharma, M. (2017). Effect of anti-diabetic drugs on bone metabolism: Evidence from preclinical and clinical studies. Pharmacological Reports, 69(6), 1328–1340. doi:10.1016/j.pharep.2017.05.008
   PubMed Web of Science ®Google Scholar
• Ahmadi, S. (2020). Mathematical modeling of cytotoxicity of metal oxide nanoparticles using the index of ideality correlation criteria. Chemosphere, 242, 125192. doi:10.1016/j.chemosphere.2019.125192
   PubMed Web of Science ®Google Scholar
• Ahmed, M., Qadir, M. A., Hameed, A., Imran, M., & Muddassar, M. (2018). Screening of curcumin‐derived isoxazole, pyrazoles, and pyrimidines for their anti‐inflammatory, antinociceptive, and cyclooxygenase‐2 inhibition. Chemical Biology & Drug Design, 91(1), 338–343. doi:10.1111/cbdd.13076
   PubMed Web of Science ®Google Scholar
• Alagesan, K., Raghupathi, P. K., & Sankarnarayanan, S. (2012). Amylase inhibitors: Potential source of anti-diabetic drug discovery from medicinal plants. International Journal of Pharmaceutical and Life Sciences, 3, 1407–1412.
   Google Scholar
• Alegaon, S. G., Hirpara, M. B., Alagawadi, K., Jalalpure, S., Rasal, V., Salve, P. S., & Kumbar, V. (2017). Synthesis and biological evaluation of 1, 3, 4-trisubstituted pyrazole analogues as antimycobacterial agents. Medicinal Chemistry Research, 26(6), 1127–1138. doi:10.1007/s00044-017-1821-1
   Web of Science ®Google Scholar
• Ali, F., Khan, K. M., Salar, U., Taha, M., Ismail, N. H., Wadood, A., … Perveen, S. (2017). Hydrazinyl arylthiazole based pyridine scaffolds: Synthesis, structural characterization, in vitro α-glucosidase inhibitory activity, and in silico studies. European Journal of Medicinal Chemistry, 138, 255–272. doi:10.1016/j.ejmech.2017.06.041
   PubMed Web of Science ®Google Scholar
• Altıntop, M., Özdemir, A., Turan-Zitouni, G., Ilgın, S., Atlı, Ö., Demirci, F., & Kaplancıklı, Z. (2014). Synthesis and in vitro evaluation of new nitro-substituted thiazolyl hydrazone derivatives as anticandidal and anticancer agents. Molecules, 19(9), 14809–14820. doi:10.3390/molecules190914809
   PubMed Web of Science ®Google Scholar
• Avula, S. K., Khan, A., Rehman, N. U., Anwar, M. U., Al-Abri, Z., Wadood, A., … Al-Harrasi, A. (2018). Synthesis of 1H-1,2,3-triazole derivatives as new α-glucosidase inhibitors and their molecular docking studies. Bioorganic Chemistry, 81, 98–106. doi:10.1016/j.bioorg.2018.08.008
   PubMed Web of Science ®Google Scholar
• Badgujar, J. R., More, D. H., & Meshram, J. S. (2018). Synthesis, antimicrobial and antioxidant activity of pyrazole based sulfonamide derivatives. Indian Journal of Microbiology, 58 (1), 93–99. doi:10.1007/s12088-017-0689-6
   PubMed Web of Science ®Google Scholar
• Benfenati, E., Toropov, A. A., Toropova, A. P., Manganaro, A., & Diaza, R. G. (2011). Coral Software: QSAR for anticancer agents. Chemical Biology & Drug Design, 77, 471–476. doi:10.1111/j.1747-0285.2011.01117.x
   PubMed Web of Science ®Google Scholar
• Cho, N., Shaw, J., Karuranga, S., Huang, Y., da Rocha Fernandes, J., Ohlrogge, A., & Malanda, B. (2018). IDF diabetes atlas: Global estimates of diabetes prevalence for 2017 and projections for 2045. Diabetes Research and Clinical Practice, 138, 271–281. doi:10.1016/j.diabres.2018.02.023
   PubMed Web of Science ®Google Scholar
• Dai, H., Ge, S., Guo, J., Chen, S., Huang, M., Yang, J., … Shi, Y. (2018). Development of novel bis-pyrazole derivatives as antitumor agents with potent apoptosis induction effects and DNA damage. European Journal of Medicinal Chemistry, 143, 1066–1076. doi:10.1016/j.ejmech.2017.11.098
   PubMed Web of Science ®Google Scholar
• de Santana, T. I., de Oliveira Barbosa, M., de Moraes Gomes, P. A. T., da Cruz, A. C. N., da Silva, T. G., & Leite, A. C. L. (2018). Synthesis, anticancer activity and mechanism of action of new thiazole derivatives. European Journal of Medicinal Chemistry, 144, 874–886. doi:10.1016/j.ejmech.2017.12.040
   PubMed Web of Science ®Google Scholar
• Deb, P. K. (2019). Recent updates in the computer aided drug design strategies for the discovery of agonists and antagonists of adenosine receptors. Current Pharmaceutical Design, 25(7), 747–749.
   Web of Science ®Google Scholar
• Demirayak, S., Karaburun, A. C., & Beis, R. (2004). Some pyrrole substituted aryl pyridazinone and phthalazinone derivatives and their antihypertensive activities. European Journal of Medicinal Chemistry, 39(12), 1089–1095. doi:10.1016/j.ejmech.2004.09.005
   PubMed Web of Science ®Google Scholar
• Douziech, M., Oldenkamp, R., van Zelm, R., King, H., Hendriks, A. J., Ficheux, A. S., & Huijbregts, M. A. J. (2019). Confronting variability with uncertainty in the ecotoxicological impact assessment of down-the-drain products. Environment International, 126, 37–45. doi:10.1016/j.envint.2019.01.080
   PubMed Web of Science ®Google Scholar
• Dunbrack, R. L. Jr, (2002). Rotamer libraries in the 21st century. Current Opinion in Structural Biology, 12(4), 431–440. doi:10.1016/S0959-440X(02)00344-5
   PubMed Web of Science ®Google Scholar
• El Shehry, M. F., Ghorab, M. M., Abbas, S. Y., Fayed, E. A., Shedid, S. A., & Ammar, Y. A. (2018). Quinoline derivatives bearing pyrazole moiety: Synthesis and biological evaluation as possible antibacterial and antifungal agents. European Journal of Medicinal Chemistry, 143, 1463–1473. doi:10.1016/j.ejmech.2017.10.046
   PubMed Web of Science ®Google Scholar
• Garcia-Vallvé, S., Guasch, L., Tomas-Hernández, S., del Bas, J. M., Ollendorff, V., Arola, L., … Mulero, M. (2015). Peroxisome proliferator-activated receptor γ (PPARγ) and ligand choreography: Newcomers take the stage: miniperspective. Journal of Medicinal Chemistry, 58(14), 5381–5394. doi:10.1021/jm501155f
   PubMed Web of Science ®Google Scholar
• Ghabbour, H. A., Kadi, A. A., ElTahir, K. E. H., Angawi, R. F., & El-Subbagh, H. I. (2015). Synthesis, biological evaluation and molecular docking studies of thiazole-based pyrrolidinones and isoindolinediones as anticonvulsant agents. Medicinal Chemistry Research, 24(8), 3194–3211. doi:10.1007/s00044-015-1371-3
   Web of Science ®Google Scholar
• Grozav, A., Găină, L., Pileczki, V., Crisan, O., Silaghi-Dumitrescu, L., Therrien, B., … Berindan-Neagoe, I. (2014). The synthesis and antiproliferative activities of new arylidene-hydrazinyl-thiazole derivatives. International Journal of Molecular Sciences, 15(12), 22059–22072. doi:10.3390/ijms151222059
   PubMed Web of Science ®Google Scholar
• Grozav, A., Porumb, I.-D., Găină, L., Filip, L., & Hanganu, D. (2017). Cytotoxicity and Antioxidant Potential of Novel 2-(2-((1H-indol-5yl) methylene)-hydrazinyl)-thiazole Derivatives. Molecules, 22(2), 260–271. doi:10.3390/molecules22020260
   PubMed Web of Science ®Google Scholar
• Gupta, R., & Rai, B. (2020). Computer-aided design of nanoparticles for transdermal drug delivery. Methods in Molecular Biology (Clifton, N.J.), 2059, 225–237. doi:10.1007/978-1-4939-9798-5_12
   PubMedGoogle Scholar
• Hameed, S., Kanwal, Seraj, F., Rafique, R., Chigurupati, S., Wadood, A., … Khan, K. M. (2019). Synthesis of benzotriazoles derivatives and their dual potential as α-amylase and α-glucosidase inhibitors in vitro: Structure-activity relationship, molecular docking, and kinetic studies. European Journal of Medicinal Chemistry, 183, 111677. doi:10.1016/j.ejmech.2019.111677
   PubMed Web of Science ®Google Scholar
• He, H., Wang, X., Shi, L., Yin, W., Yang, Z., He, H., & Liang, Y. (2016). Synthesis, antitumor activity and mechanism of action of novel 1,3-thiazole derivatives containing hydrazide–hydrazone and carboxamide moiety. Bioorganic & Medicinal Chemistry Letters, 26 (14), 3263–3270. doi:10.1016/j.bmcl.2016.05.059
   PubMed Web of Science ®Google Scholar
• Hossain, K. A., & Roy, K. (2018). Chemometric modeling of aquatic toxicity of contaminants of emerging concern (CECs) in Dugesia japonica and its interspecies correlation with daphnia and fish: QSTR and QSTTR approaches. Ecotoxicology and Environmental Safety, 166, 92–101. doi:10.1016/j.ecoenv.2018.09.068
   PubMed Web of Science ®Google Scholar
• Jujjavarapu, S. E., & Dhagat, S. (2018). In Silico discovery of novel ligands for antimicrobial lipopeptides for computer-aided drug design. Probiotics and Antimicrobial Proteins, 10(2), 129–141. doi:10.1007/s12602-017-9356-9
   PubMed Web of Science ®Google Scholar
• Kamble, R. D., Meshram, R. J., Hese, S. V., More, R. A., Kamble, S. S., Gacche, R. N., & Dawane, B. S. (2016). Synthesis and in silico investigation of thiazoles bearing pyrazoles derivatives as anti-inflammatory agents. Computational Biology and Chemistry, 61, 86–96. doi:10.1016/j.compbiolchem.2016.01.007
   PubMed Web of Science ®Google Scholar
• Khan, K., Benfenati, E., & Roy, K. (2019). Consensus QSAR modeling of toxicity of pharmaceuticals to different aquatic organisms: Ranking and prioritization of the DrugBank database compounds. Ecotoxicology and Environmental Safety, 168, 287–297. doi:10.1016/j.ecoenv.2018.10.060
   PubMed Web of Science ®Google Scholar
• Khan, P. M., Roy, K., & Benfenati, E. (2019). Chemometric modeling of Daphnia magna toxicity of agrochemicals. Chemosphere , 224, 470–479. doi:10.1016/j.chemosphere.2019.02.147
   PubMed Web of Science ®Google Scholar
• Kumar, A., & Chauhan, S. (2016). Use of the Monte Carlo method for OECD principles-guided QSAR modeling of SIRT1 inhibitors. Archiv der Pharmazie (Weinheim), 349, 1–9.
   PubMedGoogle Scholar
• Kumar, A., Goyal, R., Kumar, S., Jain, S., Jain, N., & Kumar, P. (2015). Estrogenic and anti-Alzheimer’s studies of Zingiber officinalis as well as Amomum subulatum Roxb.: The success story of dry techniques. Medicinal Chemistry Research, 24(3), 1089–1097. doi:10.1007/s00044-014-1166-y
   Web of Science ®Google Scholar
• Kumar, P., Duhan, M., Kadyan, K., Bhardwaj, J. K., Saraf, P., & Mittal, M. (2018). Multicomponent synthesis of some molecular hybrid containing thiazole pyrazole as apoptosis inducer. Drug Research, 68, 72–79. doi:10.1055/s-0043-116947
   Web of Science ®Google Scholar
• Kumar, P., Duhan, M., Kadyan, K., Sindhu, J., Kumar, S., & Sharma, H. (2017). Synthesis of novel inhibitors of alpha-amylase based on the thiazolidine-4-one skeleton containing a pyrazole moiety and their configurational studies. MedChemComm, 8(7), 1468–1476. doi:10.1039/C7MD00080D
   PubMed Web of Science ®Google Scholar
• Kumar, P., Kadyan, K., Duhan, M., Sindhu, J., Hussain, K., & Lal, S. (2019). Silica-supported ceric ammonium nitrate (CAN): A simple, mild and solid-supported reagent for quickest oxidative aromatization of Hantzsch 1,4-dihydropyridines. Chemical Papers, 73(5), 1153–1162. doi:10.1007/s11696-018-0666-5
   Web of Science ®Google Scholar
• Kumar, P., Kadyan, K., Duhan, M., Sindhu, J., Singh, V., & Saharan, B. S. (2017). Design, synthesis, conformational and molecular docking study of some novel acyl hydrazone based molecular hybrids as antimalarial and antimicrobial agents. Chemistry Central Journal, 11(115), 1–14.
   PubMedGoogle Scholar
• Kumar, P., & Kumar, A. (2019). Nucleobase sequence based building up of reliable QSAR models with the index of ideality correlation using Monte Carlo method. Journal of Biomolecular Structure and Dynamics, 1–11. doi:10.1080/07391102.2019.1656109
   PubMed Web of Science ®Google Scholar
• Kumar, P., Kumar, A., & Sindhu, J. (2019). Design and development of novel focal adhesion kinase (FAK) inhibitors using Monte Carlo method with index of ideality of correlation to validate QSAR. SAR and Qsar in Environmental Research, 30 (2), 63–80. doi:10.1080/1062936X.2018.1564067
   PubMed Web of Science ®Google Scholar
• Kumar, P., Kumar, A., Sindhu, J., & Lal, S. (2019). QSAR models for nitrogen containing monophosphonate and bisphosphonate derivatives as human farnesyl pyrophosphate synthase inhibitors based on Monte Carlo Method. Drug Research, 69, 159–167. doi:10.1055/a-0652-5290
   PubMed Web of Science ®Google Scholar
• Lin, D., Xiao, M., Zhao, J., Li, Z., Xing, B., Li, X., … Liu, Y. (2016). An overview of plant phenolic compounds and their importance in human nutrition and management of type 2 diabetes. Molecules, 21 (10), 1374. doi:10.3390/molecules21101374
   PubMed Web of Science ®Google Scholar
• Liu, H., Ren, Z.-L., Wang, W., Gong, J.-X., Chu, M.-J., Ma, Q.-W., … Lv, X.-H. (2018). Novel coumarin-pyrazole carboxamide derivatives as potential topoisomerase II inhibitors: Design, synthesis and antibacterial activity. European Journal of Medicinal Chemistry, 157, 81–87.
   PubMed Web of Science ®Google Scholar
• Mahmoodi, N. O., Khalili, B., Rezaeianzade, O., & Ghavidast, A. (2016). One-pot multicomponent synthesis of indol-3-yl-hydrazinyl thiazoles as antimicrobial agents. Research on Chemical Intermediates, 42 (8), 6531–6542. doi:10.1007/s11164-016-2478-y
   Web of Science ®Google Scholar
• Makam, P., Thakur, P. K., & Kannan, T. (2014). In vitro and in silico antimalarial activity of 2-(2-hydrazinyl) thiazole derivatives. European Journal of Pharmaceutical Sciences, 52, 138–145. doi:10.1016/j.ejps.2013.11.001
   PubMed Web of Science ®Google Scholar
• Mouchlis, V. D., Chen, Y., McCammon, J. A., & Dennis, E. A. (2018). Membrane allostery and unique hydrophobic sites promote enzyme substrate specificity. Journal of the American Chemical Society, 140 (9), 3285–3291. doi:10.1021/jacs.7b12045
   PubMed Web of Science ®Google Scholar
• Naim, M. J., Alam, M. J., Nawaz, F., Naidu, V., Aaghaz, S., Sahu, M., … Alam, O. (2017). Synthesis, molecular docking and anti-diabetic evaluation of 2,4-thiazolidinedione based amide derivatives. Bioorganic Chemistry, 73, 24–36. doi:10.1016/j.bioorg.2017.05.007
   PubMed Web of Science ®Google Scholar
• Naim, M. J., Alam, O., Alam, M. J., Hassan, M. Q., Siddiqui, N., Naidu, V., & Alam, M. I. (2018). Design, synthesis and molecular docking of thiazolidinedione based benzene sulphonamide derivatives containing pyrazole core as potential anti-diabetic agents. Bioorganic Chemistry, 76, 98–112. doi:10.1016/j.bioorg.2017.11.010
   PubMed Web of Science ®Google Scholar
• Nanjan, M., Mohammed, M., Kumar, B. P., & Chandrasekar, M. (2018). Thiazolidinediones as antidiabetic agents: A critical review. Bioorganic Chemistry, 77, 548–567. doi:10.1016/j.bioorg.2018.02.009
   PubMed Web of Science ®Google Scholar
• Nastasă, C., Tiperciuc, B., Duma, M., Benedec, D., & Oniga, O. (2015). New hydrazones bearing thiazole scaffold: Synthesis, characterization, antimicrobial, and antioxidant investigation. Molecules, 20 (9), 17325–17338. doi:10.3390/molecules200917325
   PubMed Web of Science ®Google Scholar
• Nickavar, B., & Yousefian, N. (2010). Inhibitory effects of six allium species on?-Amylase enzyme activity. Iranian Journal of Pharmaceutical Research, 8, 53–57.
   Web of Science ®Google Scholar
• Nickovic, V. P., Vujnovic-Zivkovic, Z. N., Trajkovic, R., Krtinic, D., Ristic, L., Radovic, M., … Veselinovic, A. M. (2019). In silico studies and the design of novel agents for the treatment of systemic tuberculosis. Journal of Biomolecular Structure and Dynamics, 37, 3198–3205.
   PubMed Web of Science ®Google Scholar
• Nikalje, A. P. G., Shaikh, A. N., Shaikh, S. I., Khan, F. A. K., Sangshetti, J. N., & Shinde, D. B. (2014). Microwave assisted synthesis and docking study of N-(2-oxo-2-(4-oxo-2-substituted thiazolidin-3ylamino) ethyl) benzamide derivatives as anticonvulsant agents. Bioorganic & Medicinal Chemistry Letters, 24(24), 5558–5562. doi:10.1016/j.bmcl.2014.11.016
   PubMed Web of Science ®Google Scholar
• Oglic, D., Oatley, S. A., Macdonald, S. J. F., McInally, T., Garnett, R., Hirst, J. D., & Gartner, T. (2018). Active Search for Computer-aided Drug Design. Molecular Informatics, 37, 1-15.
   Web of Science ®Google Scholar
• Ojha, P. K., & Roy, K. (2011). Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection. Chemometrics and Intelligent Laboratory Systems, 109(2), 146–161. doi:10.1016/j.chemolab.2011.08.007
   Web of Science ®Google Scholar
• Ojha, P. K., & Roy, K. (2018). Development of a robust and validated 2D-QSPR model for sweetness potency of diverse functional organic molecules. Food and Chemical Toxicology, 112, 551–562. doi:10.1016/j.fct.2017.03.043
   PubMed Web of Science ®Google Scholar
• Paudel, Y. N., Ali, M. R., Shah, S., Adil, M., Akhtar, M. S., Wadhwa, R., … Sharma, M. (2017). 2-[(4-Chlorobenzyl) amino]-4-methyl-1, 3-thiazole-5-carboxylic acid exhibits antidiabetic potential and raises insulin sensitivity via amelioration of oxidative enzymes and inflammatory cytokines in streptozotocin˗ induced diabetic rats. Biomedicine & Pharmacotherapy, 89, 651–659. doi:10.1016/j.biopha.2017.02.043
   PubMed Web of Science ®Google Scholar
• Pawar, C. D., Sarkate, A. P., Karnik, K. S., Bahekar, S. S., Pansare, D. N., Shelke, R. N., … Shinde, D. B. (2016). Synthesis and antimicrobial evaluation of novel ethyl 2-(2-(4-substituted) acetamido)-4-subtituted-thiazole-5-carboxylate derivatives. Bioorganic & Medicinal Chemistry Letters, 26 (15), 3525–3528. doi:10.1016/j.bmcl.2016.06.030
   PubMed Web of Science ®Google Scholar
• Pettersen, E. F., Goddard, T. D., Huang, C. C., Couch, G. S., Greenblatt, D. M., Meng, E. C., & Ferrin, T. E. (2004). UCSF Chimera—a visualization system for exploratory research and analysis. Journal of Computational Chemistry, 25 (13), 1605–1612. doi:10.1002/jcc.20084
   PubMed Web of Science ®Google Scholar
• Rahim, F., Taha, M., Ullah, H., Wadood, A., Selvaraj, M., Rab, A., … Gollapalli, M. (2019). Synthesis of new arylhydrazide bearing Schiff bases/thiazolidinone: α-Amylase, urease activities and their molecular docking studies. Bioorganic Chemistry, 91, 103112. doi:10.1016/j.bioorg.2019.103112
   PubMed Web of Science ®Google Scholar
• Rahim, F., Tariq, S., Taha, M., Ullah, H., Zaman, K., Uddin, I., … Shah, S. A. A. (2019). New triazinoindole bearing thiazole/oxazole analogues: Synthesis, α-amylase inhibitory potential and molecular docking study. Bioorganic Chemistry, 92, 103284. doi:10.1016/j.bioorg.2019.103284
   Web of Science ®Google Scholar
• Rahim, F., Ullah, H., Javid, M. T., Wadood, A., Taha, M., Ashraf, M., … Rehman, W. (2015). Synthesis, in vitro evaluation and molecular docking studies of thiazole derivatives as new inhibitors of α-glucosidase. Bioorganic Chemistry, 62, 15–21. doi:10.1016/j.bioorg.2015.06.006
   PubMed Web of Science ®Google Scholar
• Rahimi, M. (2015). A review: Anti diabetic medicinal plants used for diabetes mellitus. Bull Environ. Pharmacol. Life Sci, 4, 163–180.
   Google Scholar
• Ramachandran, A., Das, A., Joshi, S., Yajnik, C., Shah, S., & Kumar, K. P. (2010). Current status of diabetes in India and need for novel therapeutic agents. The Journal of the Association of Physicians of India, 58, 7–9.
   Google Scholar
• Rasouli, H., Hosseini-Ghazvini, S. M.-B., Adibi, H., & Khodarahmi, R. (2017). Differential α-amylase/α-glucosidase inhibitory activities of plant-derived phenolic compounds: A virtual screening perspective for the treatment of obesity and diabetes. Food & Function, 8 (5), 1942–1954. doi:10.1039/C7FO00220C
   PubMed Web of Science ®Google Scholar
• Rathore, A., Rahman, M. U., Siddiqui, A. A., Ali, A., & Shaharyar, M. (2014). Design and synthesis of benzimidazole analogs endowed with oxadiazole as selective COX‐2 inhibitor. Archiv der Pharmazie, 347 (12), 923–935. doi:10.1002/ardp.201400219
   PubMed Web of Science ®Google Scholar
• Roy, K. (2015). Application of chemometrics and cheminformatics in antimalarial drug research. Combinatorial Chemistry & High Throughput Screening, 18 (2), 89–90. doi:10.2174/138620731802150215154014
   PubMed Web of Science ®Google Scholar
• Salar, U., Khan, K. M., Chigurupati, S., Syed, S., Vijayabalan, S., Wadood, A., … Perveen, S. (2019). New hybrid scaffolds based on hydrazinyl thiazole substituted coumarin; as novel leads of dual potential; in vitro α-Amylase inhibitory and antioxidant (DPPH and ABTS radical scavenging) activities. Medicinal Chemistry, 15 (1), 87–101. doi:10.2174/1573406414666180903162243
   PubMed Web of Science ®Google Scholar
• Seidel, T., Schuetz, D. A., Garon, A., & Langer, T. (2019). The pharmacophore concept and its applications in computer-aided drug design. Progress in the Chemistry of Organic Natural Products, 110, 99–141. doi:10.1007/978-3-030-14632-0_4
   PubMedGoogle Scholar
• Sindhu, J., Singh, H., Khurana, J. M., Bhardwaj, J. K., Saraf, P., & Sharma, C. (2016). Synthesis and biological evaluation of some functionalized 1H-1,2,3-triazole tethered pyrazolo[3,4-b]pyridin-6(7H)-ones as antimicrobial and apoptosis inducing agents. Medicinal Chemistry Research, 25(9), 1813–1830. doi:10.1007/s00044-016-1604-0
   Web of Science ®Google Scholar
• Svensson, B. (1994). Protein engineering in the alpha-amylase family: catalytic mechanism, substrate specificity, and stability. Plant Molecular Biology, 25(2), 141–157. doi:10.1007/bf00023233
   PubMed Web of Science ®Google Scholar
• Tegginamath, G., Kamble, R. R., Taj, T., Kattimani, P. P., & Meti, G. Y. (2013). Synthesis of novel imidazo [2, 1-b][1, 3, 4] thiadiazoles appended to sydnone as anticancer agents. Medicinal Chemistry Research, 22(9), 4367–4375. doi:10.1007/s00044-012-0441-z
   Web of Science ®Google Scholar
• Thota, S., Nadipelly, K., Shenkesi, A., & Yerra, R. (2015). Design, synthesis, characterization, antioxidant and in vitro cytotoxic activities of novel coumarin thiazole derivatives. Medicinal Chemistry Research, 24 (3), 1162–1169. doi:10.1007/s00044-014-1184-9
   Web of Science ®Google Scholar
• Toropov, A. A., & Toropova, A. P. (2017). The index of ideality of correlation: A criterion of predictive potential of QSPR/QSAR models? Mutation Research/Genetic Toxicology and Environmental Mutagenesis, 819, 31–37. doi:10.1016/j.mrgentox.2017.05.008
   PubMed Web of Science ®Google Scholar
• Toropov, A. A., & Toropova, A. P. (2018). Predicting cytotoxicity of 2-phenylindole derivatives against breast cancer cells using index of ideality of correlation. Anticancer Research, 38 (11), 6189–6194. doi:10.21873/anticanres.12972
   PubMed Web of Science ®Google Scholar
• Toropov, A. A., Toropova, A. P., & Benfenati, E. (2009). Additive SMILES-based carcinogenicity models: probabilistic principles in the search for robust predictions. International Journal of Molecular Sciences, 10 (7), 3106–3127. doi:10.3390/ijms10073106
   PubMed Web of Science ®Google Scholar
• Toropova, A. P., & Toropov, A. A. (2017). The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability? Science of the Total Environment, 586, 466–472. doi:10.1016/j.scitotenv.2017.01.198
   PubMed Web of Science ®Google Scholar
• Toropova, A. P., & Toropov, A. A. (2019a). Does the index of ideality of correlation detect the better model correctly? Molecular Informatics
   PubMed Web of Science ®Google Scholar
• Toropova, A. P., & Toropov, A. A. (2019b). The index of ideality of correlation: Improvement of models for toxicity to algae. Natural Product Research, 33 (15), 2200–2207. doi:10.1080/14786419.2018.1493591
   PubMed Web of Science ®Google Scholar
• Toropova, A. P., & Toropov, A. A. (2019c). QSPR and nano-QSPR: What is the difference?. Journal of Molecular Structure, 1182, 141–149. doi:10.1016/j.molstruc.2019.01.040
   Web of Science ®Google Scholar
• Toropova, A. P., Toropov, A. A., Beeg, M., Gobbi, M., & Salmona, M. (2017). Utilization of the monte carlo method to build up qsar models for hemolysis and cytotoxicity of antimicrobial peptides. Current Drug Discovery Technologies, 14 (4), 229–243. doi:10.2174/1570163814666170525114128
   PubMedGoogle Scholar
• Toropova, A. P., Toropov, A. A., Benfenati, E., Leszczynska, D., & Leszczynski, J. (2015). QSAR model as a random event: A case of rat toxicity. Bioorganic & Medicinal Chemistry, 23, 1223–1230. doi:10.1016/j.bmc.2015.01.055
   PubMed Web of Science ®Google Scholar
• Toropova, A. P., Toropov, A. A., Martyanov, S. E., Benfenati, E., Gini, G., Leszczynska, D., & Leszczynski, J. (2012). CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna. Chemometrics and Intelligent Laboratory Systems, 110 (1), 177–181. doi:10.1016/j.chemolab.2011.10.005
   Web of Science ®Google Scholar
• Toropova, A. P., Toropov, A. A., Martyanov, S. E., Benfenati, E., Gini, G., Leszczynska, D., & Leszczynski, J. (2013). CORAL: Monte Carlo method as a tool for the prediction of the bioconcentration factor of industrial pollutants. Molecular Informatics, 32(2), 145–154. doi:10.1002/minf.201200069
   PubMed Web of Science ®Google Scholar
• Toropova, A. P., Toropov, A. A., Veselinovic, A. M., Veselinovic, J. B., Leszczynska, D., & Leszczynski, J. (2019). Semi-correlations combined with the index of ideality of correlation: A tool to build up model of mutagenic potential. Molecular and Cellular Biochemistry, 452(1/2), 133–140. doi:10.1007/s11010-018-3419-4
   PubMed Web of Science ®Google Scholar
• Trott, O., & Olson, A. J. (2010). AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of Computational Chemistry, 31, 455–461. doi:10.1002/jcc.21334
   PubMed Web of Science ®Google Scholar
• Version, M. & 6.2.2 (2014). calculation module developed by ChemAxon. http://www.chemaxon.com/products/marvin/marvinsketch/.
   Google Scholar
• Veselinovic, A. M., Milosavljevic, J. B., Toropov, A. A., & Nikolic, G. M. (2013). SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL. European Journal of Pharmaceutical Sciences, 48, 532–541. doi:10.1016/j.ejps.2012.12.021
   PubMed Web of Science ®Google Scholar
• Veselinovic, A. M., Milosavljevic, J. B., Toropov, A. A., & Nikolic, G. M. (2013). SMILES-based QSAR models for the calcium channel-antagonistic effect of 1,4-dihydropyridines. Archiv Der Pharmazie, 346, 134–139. doi:10.1002/ardp.201200373
   PubMed Web of Science ®Google Scholar
• Veselinovic, J. B., Nikolic, G. M., Trutic, N. V., Zivkovic, J. V., & Veselinovic, A. M. (2015). Monte Carlo QSAR models for predicting organophosphate inhibition of acetycholinesterase. Sar and Qsar in Environmental Research, 26, 449–460.
   PubMed Web of Science ®Google Scholar
• Visualizer, D. S. version (2016). 17.2.0.16349. Accelrys Software Inc, in.
   Google Scholar
• Wang, J., Wang, W., Kollman, P. A., & Case, D. A. (2006). Automatic atom type and bond type perception in molecular mechanical calculations. Journal of Molecular Graphics and Modelling, 25 (2), 247–260. doi:10.1016/j.jmgm.2005.12.005
   PubMed Web of Science ®Google Scholar
• Wang, S.-M., Zha, G.-F., Rakesh, K., Darshini, N., Shubhavathi, T., Vivek, H., … Qin, H.-L. (2017). Synthesis of benzo [d] thiazole-hydrazone analogues: Molecular docking and SAR studies of potential H+/K + ATPase inhibitors and anti-inflammatory agents. MedChemComm, 8(6), 1173–1189. doi:10.1039/C7MD00111H
   PubMed Web of Science ®Google Scholar