Page 125 - ITPS-7-1
P. 125
INNOSC Theranostics and
Pharmacological Sciences Repurposed Drugs as inhibitors of Pfmrk
prediction of SARS-CoV-2 structural protein inhibitors https://doi.org/10.1517/17460441.2015.1032936
from Azadirachta indica (Neem). J Biomol Struct Dyn, 22. Musyoka TM, Kanzi AM, Lobb KA, et al., 2016, Structure-
39: 4111–4121. based docking and molecular dynamic studies of plasmodial
https://doi.org/10.1080/07391102.2020.1774419 cysteine proteases against a South African natural compound
and its analogs. Sci Rep, 6: 23690.
16. Van Aalten DM, Bywater R, Findlay JB, et al., 1996,
PRODRG, a program for generating molecular topologies 23. Pandey SK, Anand U, Siddiqui WA, et al., 2023, Drug
and unique molecular descriptors from coordinates of small development strategies for malaria: With the hope for new
molecules. J Comput Aided Mol Des, 10: 255–262. antimalarial drug discovery-an update. Adv Med, 14: 5060665.
https://doi.org/10.1007/BF00355047 https://doi.org/10.1155/2023/5060665
17. Abraham MJ, Murtola T, Schulz R, et al., 2015, GROMACS: 24. Kelsey A, Stillinger D, Pham TB, et al., 2020, Global
High-performance molecular simulations through multi- governing bodies: A pathway for gene drive governance for
level parallelism from laptops to supercomputers. SoftwareX, vector mosquito control. Am J Trop Med Hyg, 103: 976–985.
1–2: 19–25. https://doi.org/10.4269/ajtmh.19-0941
18. Bussi G, Donadio D, Parrinello M, 2007, Canonical sampling 25. Nasir SMI, Amarasekara S, Wickremasinghe R, et al.,
through velocity rescaling. J Chem Phys, 126: 014101. 2020, Prevention of reestablishment of malaria: historical
perspective and future prospects. Malar J, 19: 452.
https://doi.org/10.1063/1.2408420
https://doi.org/10.1186/s12936-020-03527-8
19. Kawata M, Nagashima U, 2001, Particle mesh Ewald method
for three-dimensional systems with two-dimensional 26. Wilson AL, Courtenay O, Kelly-Hope LA, et al., 2020, The
periodicity. Chem Phys Lett, 340: 165–172. importance of vector control for the control and elimination
of vector-borne diseases. PLoS Negl Trop Dis, 14: e0007831.
20. Hess B, Bekker H, Berendsen HJ, et al., 1997, LINCS: A linear
constraint solver for molecular simulations. J Comput Chem, https://doi.org/10.1371/journal.pntd.0007831
18: 1463–1472. 27. Nsanzabana C, 2019, Resistance to artemisinin combination
21. Genheden S, Ryde U, 2015, The MM/PBSA and MM/GBSA therapies (ACTs): Do not forget the partner drug. Trop Med
methods to estimate ligand-binding affinities. Expert Opin Infect Dis, 4: 26.
Drug Discov, 10: 449–461. https://doi.org/10.3390/tropicalmed4010026
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