Field and atom-based 3D-QSAR models of chromone (1-benzopyran-4-one) derivatives as MAO inhibitors

Reference

• Guo, H., Wang, Y., He, Q., Zhang, Y., Hu, Y., Wang, Y., & Lin, Z. (2019). In silico rational design and virtual screening of antixoidant tripeptides based on 3D-QSAR modeling. Journal of Molecular Structure, 1193, 223–230. https://doi.org/10.1016/j.molstruc.2019.05.002
   Web of Science ®Google Scholar
• Allec, S. I., Sun, Y., Sun, J., Chang, C. E. A., & Wong, B. M. (2019). Heterogeneous CPU + GPU-enabled simulations for DFTB molecular dynamics of large chemical and biological systems. Journal of Chemical Theory and Computation, 15(5), 2807–2815.https://doi.org/10.1021/acs.jctc.8b01239
   PubMed Web of Science ®Google Scholar
• Azam, M. A., & Thathan, J. (2017). Pharmacophore generation, atom-based 3D-QSAR and molecular dynamics simulation analyses of pyridine-3-carboxamide-6-yl-urea analogues as potential gyrase B inhibitors. SAR and QSAR in Environmental Research, 28(4), 275–296. https://doi.org/10.1080/1062936X.2017.1310131
   PubMed Web of Science ®Google Scholar
• Azam, M. A., Thathan, J., & Jupudi, S. (2020). Pharmacophore modeling, atom based 3D-QSAR, molecular docking and molecular dynamics studies on Escherichia coli ParE inhibitors. Computational Biology and Chemistry, 84, 107197.https://doi.org/10.1016/j.compbiolchem.2019.107197
   PubMed Web of Science ®Google Scholar
• Bhole, R. P., Bonde, C. G., Bonde, S. C., Chikhale, R. V., & Wavhale, R. D. (2021). Pharmacophore model and atom-based 3D quantitative structure activity relationship (QSAR) of human immunodeficiency virus-1 (HIV-1) capsid assembly inhibitors. Journal of Biomolecular Structure & Dynamics, 39(2), 718–727.https://doi.org/10.1080/07391102.2020.1715258
   PubMed Web of Science ®Google Scholar
• Chen, K., & Shih, J. C. (1997). Monoamine oxidase A and B: Structure, function, and behavior. In Advances in pharmacology (vol. 42, pp. 292–296). Academic Press. https://doi.org/10.1016/S1054-3589(08)60747-4
   Google Scholar
• Chu, H., He, Q. X., Wang, J., Hu, Y., Wang, Y. Q., & Lin, Z. H. (2020). In silico design novel dihydropyrimio [4, 5-d] pyrimidine derivatives as inhibitors for colony-stimulating factor-1 receptor based on 3D-QSAR, molecular docking and molecular dynamics simulation. Journal of Molecular Structure, 1220, 128617. https://doi.org/10.1016/j.molstruc.2020.128617
   Web of Science ®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
• Elrayess, R., Abdel Aziz, Y. M., Elgawish, M. S., Elewa, M., Elshihawy, H. A., & Said, M. M. (2020). Pharmacophore modeling, 3D‐QSAR, synthesis, and anti‐lung cancer evaluation of novel thieno [2, 3‐d][1, 2, 3] triazines targeting EGFR. Archiv der Pharmazie, 353(2), 1900108. https://doi.org/10.1002/ardp.201900108
   Web of Science ®Google Scholar
• Khan, M. F., Verma, G., Akhtar, W., Shaquiquzzaman, M., Akhter, M., Rizvi, M. A., & Alam, M. M. (2019). Pharmacophore modeling, 3D-QSAR, docking study and ADME prediction of acyl 1, 3, 4-thiadiazole amides and sulfonamides as antitubulin agents. Arabian Journal of Chemistry, 12(8), 5000–5018. https://doi.org/10.1016/j.arabjc.2016.11.004
   Web of Science ®Google Scholar
• Kumar, B., Sheetal, S., Mantha, A. K., & Kumar, V. (2016). Recent developments on the structure–activity relationship studies of MAO inhibitors and their role in different neurological disorders. RSC Advances, 6(48), 42660–42683. https://doi.org/10.1039/C6RA00302H
   Web of Science ®Google Scholar
• Lee, J. E., Fusco, M. L., Hessell, A. J., Oswald, W. B., Burton, D. R., & Saphire, E. O. (2008). Structure of the Ebola virus glycoprotein bound to an antibody from a human survivor. Nature, 454(7201), 177–182.https://doi.org/10.1038/nature07082
   PubMed Web of Science ®Google Scholar
• Legoabe, L. J., Petzer, A., & Petzer, J. P. (2012). Selected C7-substituted chromone derivatives as monoamine oxidase inhibitors. Bioorganic Chemistry, 45, 1–11. https://doi.org/10.1016/j.bioorg.2012.08.003
   PubMed Web of Science ®Google Scholar
• LigPrep, S. (2017). LLC. New York, NY, 2017.
   Google Scholar
• Liu, H., Tian, Y., Lee, K., Krishnan, P., Wang, M. K. M., Whelan, S., Mevers, E., Soloveva, V., Dedic, B., Liu, X., & Cunningham, J. M. (2018). Identification of potent Ebola virus entry inhibitors with suitable properties for in vivo studies. Journal of Medicinal Chemistry, 61(14), 6293–6307.https://doi.org/10.1021/acs.jmedchem.8b00704
   PubMed Web of Science ®Google Scholar
• Luo, J., Lai, T., Guo, T., Chen, F., Zhang, L., Ding, W., & Zhang, Y. (2018). Synthesis and acaricidal activities of scopoletin phenolic ether derivatives: QSAR, molecular docking study and in silico ADME predictions. Molecules, 23(5), 995. https://doi.org/10.3390/molecules23050995
   PubMed Web of Science ®Google Scholar
• Mpitimpiti, A. N., Petzer, J. P., Petzer, A., Jordaan, J. H., & Lourens, A. C. (2019). Synthesis and evaluation of chromone derivatives as inhibitors of monoamine oxidase. Molecular Diversity, 23(4), 897–913. https://doi.org/10.1007/s11030-019-09917-8
   PubMed Web of Science ®Google Scholar
• Nutt, D. J. (2008). Relationship of neurotransmitters to the symptoms of major depressive disorder. Journal of Clinical Psychiatry, 69(Suppl E1), 4–7.
   PubMed Web of Science ®Google Scholar
• Ostadkarampour, M., & Putnins, E. E. (2021). Monoamine oxidase inhibitors: A review of their anti-inflammatory therapeutic potential and mechanisms of action. Frontiers in Pharmacology, 12, 676239. https://doi.org/10.3389/fphar.2021.676239
   PubMed Web of Science ®Google Scholar
• Pal, S., Kumar, V., Kundu, B., Bhattacharya, D., Preethy, N., Reddy, M. P., & Talukdar, A. (2019). Ligand-based pharmacophore modeling, virtual screening and molecular docking studies for discovery of potential topoisomerase I inhibitors. Computational and Structural Biotechnology Journal, 17, 291–310.https://doi.org/10.1016/j.csbj.2019.02.006
   PubMed Web of Science ®Google Scholar
• Panigrahi, D., Mishra, A., & Sahu, S. K. (2020). Pharmacophore modelling, QSAR study, molecular docking and insilico ADME prediction of 1, 2, 3-triazole and pyrazolopyridones as DprE1 inhibitor antitubercular agents. SN Applied Sciences, 2(5), https://doi.org/10.1007/s42452-020-2638-y
   Web of Science ®Google Scholar
• Sakkiah, S., Thangapandian, S., John, S., Kwon, Y. J., & Lee, K. W. (2010). 3D QSAR pharmacophore based virtual screening and molecular docking for identification of potential HSP90 inhibitors. European Journal of Medicinal Chemistry, 45(6), 2132–2140.https://doi.org/10.1016/j.ejmech.2010.01.016
   PubMed Web of Science ®Google Scholar
• Schrödinger, LLC. (2017). Schrödinger, LLC; New York, NY: 2017. The PyMol Molecular Graphics System, Version, 2
   Google Scholar
• Shah, U. A., Deokar, H. S., Kadam, S. S., & Kulkarni, V. M. (2010). Pharmacophore generation and atom-based 3D-QSAR of novel 2-(4-methylsulfonylphenyl) pyrimidines as COX-2 inhibitors. Molecular Diversity, 14(3), 559–568. https://doi.org/10.1007/s11030-009-9183-3
   PubMed Web of Science ®Google Scholar
• Takao, K., Takemura, Y., Nagai, J., Kamauchi, H., Hoshi, K., Mabashi, R., Uesawa, Y., & Sugita, Y. (2021). Synthesis and biological evaluation of 3-styrylchromone derivatives as selective monoamine oxidase B inhibitors. Bioorganic & Medicinal Chemistry, 42, 116255.https://doi.org/10.1016/j.bmc.2021.116255
   PubMed Web of Science ®Google Scholar
• Therese, P. J., Manvar, D., Kondepudi, S., Battu, M. B., Sriram, D., Basu, A., Yogeeswari, P., & Kaushik-Basu, N. (2014). Multiple e-pharmacophore modeling, 3D-QSAR, and high-throughput virtual screening of hepatitis C virus NS5B polymerase inhibitors. Journal of Chemical Information and Modeling, 54(2), 539–552. https://doi.org/10.1021/ci400644r
   PubMed Web of Science ®Google Scholar
• Verma, G., Khan, M. F., Akhtar, W., Alam, M. M., Akhter, M., Alam, O., Hasan, S. M., & Shaquiquzzaman, M. (2019). Pharmacophore modeling, 3D-QSAR, docking and ADME prediction of quinazoline based EGFR inhibitors. Arabian Journal of Chemistry, 12(8), 4815–4839. https://doi.org/10.1016/j.arabjc.2016.09.019
   Web of Science ®Google Scholar
• Yamada, M., & Yasuhara, H. (2004). Clinical pharmacology of MAO inhibitors: Safety and future. Neurotoxicology, 25(1-2), 215–221. https://doi.org/10.1016/S0161-813X(03)00097-4
   PubMed Web of Science ®Google Scholar