Molecular Docking and Three‐Dimensional Quantitative Structure–Activity Relationships for Antitubercular Pyrimidine Derivatives

References

• World Health Organization. Geneva, Switzerland. https://www.who.int/tb/en/ accession date: 20/01/2020
   Google Scholar
• World Health Organization. Global tuberculosis report 2019. Geneva, Switzerland. https://apps.who.int/iris/bitstream/handle/10665/329368/9789241565714-eng.pdf?ua=1 accession date: 21/01/2020
   Google Scholar
• C. L. Daley and J. A. Caminero, “Management of Multidrug-Resistant Tuberculosis,” Seminars in Respiratory and Critical Care Medicine 39, no. 3 (2018): 310–24.
   PubMed Web of Science ®Google Scholar
• A. Bhat, “Biological Activity of Pyrimidine Derivativies: A Review,” Organic and Medicinal Chemistry International Journal 2 (2017): 1–4.
   Google Scholar
• M. Hisaki, H. Imabori, M. Azuma, T. Suzutani, F. Iwakura, Y. Ohta, K. Kawanishi, Y. Ichigobara, M. Node, K. Nishide, et al. “Synthesis and Anti-Influenza Virus Activity of Novel Pyrimidine Derivatives,”Antiviral Research 42, no. 2 (1999): 121–37.
   PubMed Web of Science ®Google Scholar
• N. M. Abunada, H. M. Hassaneen, N. G. Kandile, and O. A. Miqdad, “Synthesis and Antimicrobial Activity of Some New Pyrazole, Fused Pyrazolo[3,4-d]-Pyrimidine and Pyrazolo[4,3-e][1,2,4]-Triazolo[1,5-c]Pyrimidine Derivatives,” Molecules (Basel, Switzerland) 13, no. 7 (2008): 1501–17.
   PubMed Web of Science ®Google Scholar
• A. P. Keche, G. D. Hatnapure, R. H. Tale, A. H. Rodge, S. S. Birajdar, and V. M. Kamble, “A Novel Pyrimidine Derivatives with Aryl Urea, Thiourea and Sulfonamide Moieties: synthesis, anti-Inflammatory and Antimicrobial Evaluation,” Bioorganic & Medicinal Chemistry Letters 22, no. 10 (2012): 3445–8.
   PubMed Web of Science ®Google Scholar
• S. Kumar and B. Narasimhan, “Therapeutic Potential of Heterocyclic Pyrimidine Scaffolds,” Chemistry Central Journal 12, no. 1 (2018): 38.
   PubMedGoogle Scholar
• M. A. Ali, M. Shaharyar, and A. A. Siddiqui, “Synthesis, Structural Activity Relationship and anti-tubercular activity of novel pyrazoline derivatives,” European Journal of Medicinal Chemistry 42, no. 2 (2007): 268–75.
   PubMed Web of Science ®Google Scholar
• J. Valarmathy, L. S. Joshua, K. K. L. Senthil, and A. J. Kasabe, “Synthesis, Antitubercular, Anticonvulsant and Antiinflammatory Activities of Some Novel 2-Pyrazoline Derivatives,” Oriental Journal of Chemistry 26, no. 3 (2010): 1049–54.
   Google Scholar
• A. Ahmad, A. Husain, S. A. Khan, M. Mujeeb, and A. Bhandari, “Synthesis, Antimicrobial and Antitubercular Activities of Some Novel Pyrazoline Derivatives,” Journal of Saudi Chemical Society 20, no. 5 (2016): 577–584. http://dx.doi.org/10.1016/j.jscs.2014.12.004.
   Google Scholar
• V. Monga, K. Goyal, M. Steindel, M. Malhotra, D. P. Rajani, and S. D. Rajani, “Synthesis and Evaluation of New Chalcones, Derived Pyrazoline and Cyclohexenone Derivatives as Potent Antimicrobial,Antitubercular and Antileishmanial Agents,” Medicinal Chemistry Research 23, no. 4 (2014): 2019–32.
   Web of Science ®Google Scholar
• D. Zampieri, M. G. Mamolo, E. Laurini, G. Scialino, E. Banfi, and L. Vio, “Antifungal and Antimycobacterial Activity of 1-(3,5-Diaryl-4,5-Dihydro-1H-Pyrazol-4-yl)-1H-Imidazole Derivatives,” Bioorganic & Medicinal Chemistry 16, no. 8 (2008): 4516–22.
   PubMed Web of Science ®Google Scholar
• Tripos International. Sybyl-X 2.1 (St. Louis, MO: Tripos International, 2012)
   Google Scholar
• J. Gasteiger and M. Marsili, “Iterative Partial Equalization of Orbital Electronegativity-a Rapid Access to Atomic Charges,” Tetrahedron 36, no. 22 (1980): 3219–28.
   Web of Science ®Google Scholar
• M. K. Vekariya, R. H. Vekariya, K. D. Patel, N. P. Raval, P. U. Shah, D. P. Rajani, and N. K. Shah, “Pyrimidine-Pyrazole Hybrids as Morpholinopyrimidine-Based Pyrazole Carboxamides: Synthesis, Characterisation, Docking, ADMET Study and Biological Evaluation,” ChemistrySelect 3, no. 24 (2018): 6998–7008.
   Web of Science ®Google Scholar
• S. D. Joshi, U. A. More, K. Pansuriya, T. M. Aminabhavi, and A. K. Gadad, “Synthesis and Molecular Modeling Studies of Novel Pyrrole Analogues as Antimycobacterial Agents,” Journal of Saudi Chemical Society 21, no. 1 (2017): 42–57.
   Web of Science ®Google Scholar
• J. Wang, W. Peng, X. Li, W. Fan, D. Wei, B. Wu, L. Fan, C. Wu, and L. Li, “Towards to Potential 2-Cyano-Pyrimidines cathepsin-K Inhibitors: An in Silico Design and Screening Research Based on Comprehensive Application of Quantitative Structure–Activity Relationships, Molecular Docking and ADMET Prediction,” Journal of Molecular Structure 1195 (2019): 914–28.
   Web of Science ®Google Scholar
• I. D. Kuntz, J. M. Blaney, S. J. Oatley, R. Langridge, and T. E. Ferrin, “A Geometric Approach to Macromolecule-Ligand Interactions,” Journal of Molecular Biology 161, no. 2 (1982): 269–88.
   PubMed Web of Science ®Google Scholar
• I. Muegge and Y. C. Martin, “A General and Fast Scoring Function for Protein-Ligand Interactions: A Simplified Potential Approach,” Journal of Medicinal Chemistry 42, no. 5 (1999): 791–804.
   PubMed Web of Science ®Google Scholar
• G. Jones, P. Willett, R. Glen, A. R. Leach, and R. Taylor, “Development and Validation of a Genetic Algorithm for Flexible Docking,” Journal of Molecular Biology 267, no. 3 (1997): 727–48.
   PubMed Web of Science ®Google Scholar
• M. D. Eldridge, C. W. Murray, T. R. Auton, G. V. Paolini, and R. P. Mee, “Empirical Scoring Functions: I. The Development of a Fast Empirical Scoring Function to Estimate the Binding Affinity of Ligands in Receptor Complexes,” Journal of Computer-Aided Molecular Design 11, no. 5 (1997): 425–45.
   PubMed Web of Science ®Google Scholar