Abstract
Malaria is one of the neglected infectious diseases, and drugs are the first line of action taken against the onset of malaria as therapeutics. The drugs can be of either natural or artificial origin. Drug development has multiple impediments grouped under three categories, a. drug discovery and screening, b. the drug's action on the host and the pathogen, and c. clinical trials. Drug development takes coon’s age from discovery to the market after FDA approval. At the same time, targeted organisms develop drug resistance quicker than drug approval, raising the requirement for advancement in drug development. The approach to explore drug candidates using the classical methods from natural sources, computation-based docking, mathematical and machine learningbased high throughput in silico models or drug repurposing has been investigated and developed. Also, drug development with information about the interaction between Plasmodium species and its host, humans, may facilitate obtaining an efficient drug cohort for further drug discovery or repurposing expedition. However, drugs may have side effects on the host system. Hence, machine learning and systems-based approaches may provide a holistic view of genomic, proteomic, and transcriptomic data and their interaction with the selected drug candidates. This review comprehensively describes the drug discovery workflows using drug and target screening methodologies, followed by possible ways to check the binding affinity of the drug and targets using various docking software.
Graphical Abstract
[http://dx.doi.org/10.1016/j.pharmthera.2020.107697] [PMID: 33035577]
[http://dx.doi.org/10.1186/s12936-019-2827-6] [PMID: 31185977]
[http://dx.doi.org/10.4103/0972-9062.234620] [PMID: 29916441]
[http://dx.doi.org/10.1016/B978-0-12-397900-1.00004-9]
[http://dx.doi.org/10.1038/ng.2373] [PMID: 22863733]
[http://dx.doi.org/10.1073/pnas.1232502100] [PMID: 12799466]
[PMID: 7898959]
[http://dx.doi.org/10.1016/j.pt.2006.06.013] [PMID: 16837246]
[http://dx.doi.org/10.1016/j.molmed.2015.10.004] [PMID: 26611336]
[http://dx.doi.org/10.1155/2015/346853]
[http://dx.doi.org/10.1126/science.1074045] [PMID: 12364805]
[http://dx.doi.org/10.1179/2047773215Y.0000000013] [PMID: 25891812]
[http://dx.doi.org/10.1016/j.imlet.2013.07.004] [PMID: 23891850]
[http://dx.doi.org/10.1128/AAC.21.5.819] [PMID: 7049079]
[http://dx.doi.org/10.1016/j.mehy.2006.02.008] [PMID: 16549276]
[http://dx.doi.org/10.1111/j.1464-410X.2001.00112.x] [PMID: 11589663]
[http://dx.doi.org/10.1007/s00436-009-1521-y] [PMID: 19543915]
[http://dx.doi.org/10.1038/nature07327] [PMID: 18843361]
[http://dx.doi.org/10.1016/j.pt.2009.02.003] [PMID: 19349210]
[http://dx.doi.org/10.4269/ajtmh.2006.75.112] [PMID: 16837717]
[http://dx.doi.org/10.1371/journal.pmed.0050128] [PMID: 18563962]
[http://dx.doi.org/10.1111/j.1365-3156.2006.01635.x] [PMID: 16772003]
[http://dx.doi.org/10.1186/1475-2875-6-62] [PMID: 17517147]
[PMID: 7526692]
[http://dx.doi.org/10.1016/0035-9203(95)90422-0] [PMID: 8594679]
[http://dx.doi.org/10.1016/S1473-3099(07)70022-1] [PMID: 17251081]
[http://dx.doi.org/10.4269/ajtmh.2004.70.398] [PMID: 15100454]
[http://dx.doi.org/10.3390/md16080279] [PMID: 30110923]
[http://dx.doi.org/10.1038/nrd3480] [PMID: 21701501]
[http://dx.doi.org/10.1186/1475-2875-13-414] [PMID: 25336038]
[http://dx.doi.org/10.1074/jbc.M608615200] [PMID: 17110371]
[http://dx.doi.org/10.1016/j.molbiopara.2007.01.005] [PMID: 17289168]
[http://dx.doi.org/10.1111/j.1574-6968.2005.00095.x] [PMID: 16487326]
[http://dx.doi.org/10.1016/j.sbi.2017.10.010] [PMID: 29149726]
[http://dx.doi.org/10.2174/156652406776055212] [PMID: 16515510]
[http://dx.doi.org/10.2741/s344] [PMID: 22652884]
[http://dx.doi.org/10.1016/0169-4758(92)90146-S] [PMID: 15463640]
[http://dx.doi.org/10.1172/JCI117140] [PMID: 8163662]
[http://dx.doi.org/10.1182/blood-2002-03-0979] [PMID: 12393662]
[http://dx.doi.org/10.1038/s41598-021-82499-4] [PMID: 33536500]
[http://dx.doi.org/10.1073/pnas.0807398106] [PMID: 19196988]
[http://dx.doi.org/10.1074/jbc.M609251200] [PMID: 17107951]
[http://dx.doi.org/10.1042/BCJ20210172] [PMID: 34133730]
[http://dx.doi.org/10.1016/j.ejmech.2016.01.015] [PMID: 26807544]
[http://dx.doi.org/10.1021/jm070733v] [PMID: 17960925]
[http://dx.doi.org/10.1007/s004360050447] [PMID: 9694371]
[http://dx.doi.org/10.1128/AAC.06245-11] [PMID: 22450967]
[http://dx.doi.org/10.1016/j.bmc.2019.03.039] [PMID: 30929948]
[http://dx.doi.org/10.1007/s12010-014-1023-y] [PMID: 24970047]
[http://dx.doi.org/10.1042/bj20031487] [PMID: 14629194]
[http://dx.doi.org/10.1126/science.1077426] [PMID: 12471262]
[http://dx.doi.org/10.1182/blood-2002-01-0101] [PMID: 12130521]
[http://dx.doi.org/10.1128/EC.00159-08] [PMID: 18567789]
[http://dx.doi.org/10.1111/nyas.12568] [PMID: 25424653]
[http://dx.doi.org/10.1016/j.ijpddr.2015.11.003] [PMID: 26862473]
[http://dx.doi.org/10.1186/gb-2012-13-11-r108] [PMID: 23181666]
[http://dx.doi.org/10.1016/j.gene.2018.06.084] [PMID: 29958953]
[http://dx.doi.org/10.1016/j.mib.2013.07.003] [PMID: 23927894]
[http://dx.doi.org/10.1371/journal.ppat.1003655] [PMID: 24086138]
[http://dx.doi.org/10.1111/j.1462-5822.2008.01270.x] [PMID: 19068099]
[http://dx.doi.org/10.2174/1568026618666180427145308] [PMID: 29701143]
[http://dx.doi.org/10.1016/S0006-291X(03)01465-7] [PMID: 12927780]
[http://dx.doi.org/10.1128/mBio.00303-17] [PMID: 28487425]
[http://dx.doi.org/10.1038/s41564-017-0007-4] [PMID: 28808258]
[http://dx.doi.org/10.1021/acs.accounts.1c00154] [PMID: 33982570]
[http://dx.doi.org/10.1016/j.ejmech.2016.09.073] [PMID: 27744189]
[http://dx.doi.org/10.1021/acsinfecdis.0c00724] [PMID: 33590753]
[http://dx.doi.org/10.3389/fcimb.2021.685866] [PMID: 34178724]
[http://dx.doi.org/10.1016/j.celrep.2022.110923] [PMID: 35705035]
[http://dx.doi.org/10.1016/B978-0-323-89775-4.00023-7]
[http://dx.doi.org/10.1002/prot.340170204] [PMID: 8265562]
[http://dx.doi.org/10.3390/ijms20112783] [PMID: 31174387]
[http://dx.doi.org/10.15866/iremos.v10i2.11412]
[http://dx.doi.org/10.4103/0250-474X.102537] [PMID: 23204616]
[http://dx.doi.org/10.1002/prot.24098] [PMID: 22513870]
[http://dx.doi.org/10.1002/wcms.1307] [PMID: 30613211]
[http://dx.doi.org/10.1073/pnas.1719115115] [PMID: 29507254]
[http://dx.doi.org/10.1148/radiographics.21.4.g01jl23971] [PMID: 11452073]
[http://dx.doi.org/10.1073/pnas.1414221111] [PMID: 25453091]
[http://dx.doi.org/10.1038/nprot.2009.2] [PMID: 19247286]
[http://dx.doi.org/10.1142/S021797921840009X] [PMID: 30853739]
[http://dx.doi.org/10.1007/978-1-59745-574-9_4]
[http://dx.doi.org/10.1186/1471-2105-9-40] [PMID: 18215316]
[http://dx.doi.org/10.1038/s41592-021-01380-4] [PMID: 35017739]
[http://dx.doi.org/10.1038/s41586-021-03819-2] [PMID: 34265844]
[http://dx.doi.org/10.1155/2013/560415]
[http://dx.doi.org/10.2174/156802610790232260] [PMID: 19929826]
[http://dx.doi.org/10.1186/s12900-016-0063-7] [PMID: 27534744]
[http://dx.doi.org/10.6026/97320630013154]
[http://dx.doi.org/10.1016/j.biosystems.2007.11.004] [PMID: 18241979]
[http://dx.doi.org/10.1016/j.apsb.2014.12.008.] [PMID: 26579427] [PMCID: PMC4629212]
[http://dx.doi.org/10.1186/1472-6882-13-85] [PMID: 23587166]
[http://dx.doi.org/10.3390/molecules200713384] [PMID: 26205061]
[http://dx.doi.org/10.1007/7653_2018_22]
[http://dx.doi.org/10.2174/138620711797537058] [PMID: 21843142]
[http://dx.doi.org/10.2147/AABC.S70333] [PMID: 26604800]
[http://dx.doi.org/10.3390/molecules22112029] [PMID: 29165360]
[http://dx.doi.org/10.1021/acs.jcim.7b00680] [PMID: 29338240]
[http://dx.doi.org/10.1177/109434209601000401]
[http://dx.doi.org/10.1021/ct700301q] [PMID: 26620784]
[http://dx.doi.org/10.1002/jcc.21287] [PMID: 19444816]
[http://dx.doi.org/10.1016/j.str.2010.07.013] [PMID: 21070939]
[http://dx.doi.org/10.1073/pnas.1011511107] [PMID: 20876135]
[http://dx.doi.org/10.1073/pnas.1201940109] [PMID: 22440749]
[http://dx.doi.org/10.4155/fmc-2018-0255] [PMID: 31556721]
[http://dx.doi.org/10.3109/14756366.2016.1144593] [PMID: 26887913]
[http://dx.doi.org/10.2174/13862073113169990002] [PMID: 23701009]
[http://dx.doi.org/10.2174/0929867043456287] [PMID: 14754427]
[http://dx.doi.org/10.3390/molecules14082868] [PMID: 19701131]
[http://dx.doi.org/10.1002/jps.21009] [PMID: 17630642]
[http://dx.doi.org/10.1016/bs.acr.2016.11.005]
[http://dx.doi.org/10.1007/164_2015_26]
[http://dx.doi.org/10.1093/infdis/jiu351] [PMID: 24951826]
[http://dx.doi.org/10.3390/metabo10050202] [PMID: 32429287]
[http://dx.doi.org/10.1186/1471-2105-14-55] [PMID: 23419172]
[http://dx.doi.org/10.1016/S1473-3099(15)70032-0] [PMID: 25704894]
[http://dx.doi.org/10.3389/fphys.2021.723510] [PMID: 34512391]
[http://dx.doi.org/10.1002/minf.201400139] [PMID: 27490966]
[http://dx.doi.org/10.3390/molecules21070853] [PMID: 27367660]
[http://dx.doi.org/10.3389/fchem.2019.00773] [PMID: 31824917]
[http://dx.doi.org/10.1016/j.ejps.2019.105208] [PMID: 31883446]
[http://dx.doi.org/10.1371/journal.pcbi.1007025] [PMID: 32069285]
[http://dx.doi.org/10.3389/fphar.2019.01526]
[http://dx.doi.org/10.3390/diagnostics10050329] [PMID: 32443868]
[http://dx.doi.org/10.1186/s12936-021-03788-x] [PMID: 34126997]
[http://dx.doi.org/10.1080/17460441.2021.1910673] [PMID: 33843398]
[http://dx.doi.org/10.1038/s41597-020-0543-2] [PMID: 32591513]
[http://dx.doi.org/10.1016/j.csbj.2020.05.017] [PMID: 32637040]
[http://dx.doi.org/10.1016/j.artint.2021.103627]
[http://dx.doi.org/10.1016/B978-0-12-809633-8.20079-4]
[http://dx.doi.org/10.1155/2015/698169] [PMID: 26357572]
[http://dx.doi.org/10.1042/BST20170263] [PMID: 29472367]
[http://dx.doi.org/10.1186/s12936-022-04199-2] [PMID: 35672852]
[http://dx.doi.org/10.1080/17460441.2018.1471056] [PMID: 29737894]
[http://dx.doi.org/10.1371/journal.pone.0059968] [PMID: 23555851]
[http://dx.doi.org/10.1371/journal.pcbi.1004710] [PMID: 26808374]
[http://dx.doi.org/10.1016/j.molp.2016.09.013] [PMID: 27773616]
[http://dx.doi.org/10.1128/AAC.02129-19] [PMID: 32152076]
[http://dx.doi.org/10.1016/j.ijpddr.2017.03.004] [PMID: 28355531]
[http://dx.doi.org/10.1371/journal.pcbi.1005397] [PMID: 28333921]
[http://dx.doi.org/10.1016/j.cell.2019.10.030] [PMID: 31730853]
[http://dx.doi.org/10.1186/1752-0509-4-120] [PMID: 20807400]
[http://dx.doi.org/10.1038/msb.2010.60] [PMID: 20823846]
[http://dx.doi.org/10.1155/2019/1750291] [PMID: 31662957]
[http://dx.doi.org/10.1371/journal.pcbi.1005895] [PMID: 29300748]
[http://dx.doi.org/10.1186/s12939-018-0748-6] [PMID: 29566721]
[http://dx.doi.org/10.1172/JCI134923] [PMID: 32045385]
[http://dx.doi.org/10.1128/AAC.01896-19] [PMID: 31932368]
[http://dx.doi.org/10.1038/nrd1468] [PMID: 15286734]
[http://dx.doi.org/10.1038/s41564-019-0357-1] [PMID: 30833727]
[http://dx.doi.org/10.1016/j.drudis.2012.08.005] [PMID: 22935104]
[http://dx.doi.org/10.7150/ijbs.9224] [PMID: 25013375]
[http://dx.doi.org/10.1002/wsbm.1337] [PMID: 27080087]
[http://dx.doi.org/10.1128/AAC.02041-19] [PMID: 32601162]
[http://dx.doi.org/10.1128/AAC.00394-06] [PMID: 16940111]
[http://dx.doi.org/10.4269/ajtmh.2011.10-0285] [PMID: 21460003]
[http://dx.doi.org/10.1186/s12936-016-1613-y] [PMID: 27846898]
[http://dx.doi.org/10.1016/j.drudis.2018.08.006] [PMID: 30099124]
[http://dx.doi.org/10.1128/AAC.05130-11] [PMID: 21876053]
[http://dx.doi.org/10.1093/infdis/jis184] [PMID: 22396598]
[http://dx.doi.org/10.1016/j.xphs.2018.03.026] [PMID: 29626533]
[http://dx.doi.org/10.1172/jci.insight.127441] [PMID: 31852843]
[http://dx.doi.org/10.2174/157340608785700234] [PMID: 18782039]
[http://dx.doi.org/10.1073/pnas.1118370109] [PMID: 22586124]
[http://dx.doi.org/10.1098/rsob.180127] [PMID: 30381365]
[http://dx.doi.org/10.1016/j.pt.2009.12.002] [PMID: 20056487]
[http://dx.doi.org/10.4155/tde.13.4] [PMID: 23442083]
[http://dx.doi.org/10.1016/j.heliyon.2018.e00612] [PMID: 29756074]
[http://dx.doi.org/10.1074/jbc.M113.456764] [PMID: 23653352]
[http://dx.doi.org/10.1080/07391102.2013.782824] [PMID: 23582016]
[http://dx.doi.org/10.1371/journal.pbio.1001138] [PMID: 21912516]
[http://dx.doi.org/10.1016/j.exppara.2011.02.015] [PMID: 21334328]
[http://dx.doi.org/10.1111/cbdd.13170] [PMID: 29345110]
[http://dx.doi.org/10.1128/AAC.00198-10] [PMID: 20457823]
[http://dx.doi.org/10.1021/acsinfecdis.0c00580] [PMID: 33400499]
[http://dx.doi.org/10.1093/nar/gky473] [PMID: 29860391]
[http://dx.doi.org/10.1093/bioinformatics/btt024] [PMID: 23335017]
[http://dx.doi.org/10.1371/journal.pcbi.1000585] [PMID: 19997483]
[http://dx.doi.org/10.1007/s10822-013-9663-5] [PMID: 23838840]
[http://dx.doi.org/10.1093/bioinformatics/bts095] [PMID: 22368247]
[http://dx.doi.org/10.1186/1758-2946-1-15] [PMID: 20150996]
[http://dx.doi.org/10.1002/jcc.21256] [PMID: 19399780]
[http://dx.doi.org/10.1002/jcc.21334]
[http://dx.doi.org/10.1021/ci4004927] [PMID: 24380381]
[http://dx.doi.org/10.1002/jcc.24259] [PMID: 26691274]
[http://dx.doi.org/10.1021/jm051256o] [PMID: 17034125]
[http://dx.doi.org/10.1093/nar/gkw389] [PMID: 27151198]
[http://dx.doi.org/10.1016/j.softx.2015.06.001]
[http://dx.doi.org/10.2174/156802608786786624] [PMID: 19075767]
[http://dx.doi.org/10.1002/jcc.20289] [PMID: 16222654]
[http://dx.doi.org/10.1007/978-1-4939-7366-8_4]
[http://dx.doi.org/10.1093/nar/gky427]
[http://dx.doi.org/10.1002/cpbi.3]
[http://dx.doi.org/10.1093/nar/gkz322] [PMID: 31045208]
[http://dx.doi.org/10.1038/nprot.2015.053] [PMID: 25950237]
[http://dx.doi.org/10.1093/bioinformatics/btt210] [PMID: 23812991]
[http://dx.doi.org/10.1093/bioinformatics/btl655] [PMID: 17237072]
[http://dx.doi.org/10.1093/bioinformatics/18.9.1250] [PMID: 12217917]
[http://dx.doi.org/10.1093/nar/gki387]
[http://dx.doi.org/10.1016/j.jmb.2017.12.007] [PMID: 29258817]
[http://dx.doi.org/10.1002/prot.24829] [PMID: 25974172]
[http://dx.doi.org/10.1093/nar/gkh468]
[http://dx.doi.org/10.1186/1471-2105-15-S16-S7] [PMID: 25521245]
[http://dx.doi.org/10.1002/jcc.26737] [PMID: 34410004]
[http://dx.doi.org/10.1093/nar/gkg081] [PMID: 12519984]
[http://dx.doi.org/10.1093/nar/gkm958]
[http://dx.doi.org/10.1093/nar/gkv951] [PMID: 26400175]
[http://dx.doi.org/10.1093/bioinformatics/btt279] [PMID: 23681121]
[http://dx.doi.org/10.1093/nar/gkj028]
[http://dx.doi.org/10.1093/nar/30.1.412] [PMID: 11752352]
[http://dx.doi.org/10.1007/978-1-62703-435-7_20]
[http://dx.doi.org/10.1021/ed100697w]
[http://dx.doi.org/10.1002/pro.4213] [PMID: 34676613]
[http://dx.doi.org/10.1093/bioinformatics/btk023] [PMID: 16397007]
[http://dx.doi.org/10.1186/gb-2008-9-8-r121] [PMID: 18673581]
[http://dx.doi.org/10.1186/1471-2105-11-426] [PMID: 20716366]
[http://dx.doi.org/10.1093/nar/gkm795]
[http://dx.doi.org/10.1093/nar/gkl999]
[http://dx.doi.org/10.1093/nar/gkv1075] [PMID: 26481350]
[http://dx.doi.org/10.1093/nar/28.1.27] [PMID: 10592173]
[http://dx.doi.org/10.1093/nar/gkz1031] [PMID: 31691815]
[http://dx.doi.org/10.1093/nar/gkn653]
[http://dx.doi.org/10.1073/pnas.0506580102] [PMID: 16199517]
[http://dx.doi.org/10.1093/nar/gkn892]
[http://dx.doi.org/10.1093/nar/gkq1019]
[http://dx.doi.org/10.1007/s10822-011-9440-2] [PMID: 21660515]
[http://dx.doi.org/10.14421/biomedich.2021.102.135-140]
[http://dx.doi.org/10.1186/s12936-015-0618-2] [PMID: 25872986]
[http://dx.doi.org/10.1128/AAC.46.8.2315-2320.2002] [PMID: 12121898]
[http://dx.doi.org/10.1007/BF01966997] [PMID: 1864284]
[http://dx.doi.org/10.1007/s00253-011-3128-3] [PMID: 21336932]
[http://dx.doi.org/10.1097/QAD.0b013e3283621dd4] [PMID: 23907270]
[http://dx.doi.org/10.1097/QAD.0b013e328031f41a] [PMID: 17413699]
[http://dx.doi.org/10.1128/AAC.01512-09] [PMID: 20028821]
[http://dx.doi.org/10.1093/infdis/jis602] [PMID: 23125449]
[http://dx.doi.org/10.1128/AAC.02005-16] [PMID: 27895022]
[PMID: 19157295]
[http://dx.doi.org/10.1086/501357] [PMID: 16575721]
[http://dx.doi.org/10.1111/j.1708-8305.1999.tb00843.x] [PMID: 10381965]
[http://dx.doi.org/10.2165/00003495-200363060-00006] [PMID: 12656656]
[http://dx.doi.org/10.1186/s12936-015-0980-0] [PMID: 26555664]
[http://dx.doi.org/10.7554/eLife.60246] [PMID: 33135634]
[http://dx.doi.org/10.1038/s41467-019-11239-0] [PMID: 31324806]
[http://dx.doi.org/10.1038/355167a0] [PMID: 1729651]
[http://dx.doi.org/10.1056/NEJMoa1710775] [PMID: 30650322]