Two Decades of 4D-QSAR: A Dying Art or Staging a Comeback?
Abstract
:1. Introduction
4D-QSAR Scientometrics: From Ecstasy to Agony?
2. 4D-QSAR Dialects: Towards ‘Magic Bullet’
2.1. Grid 4D-QSAR Strategy
2.2. Neural 4D-QSAR Methodology
2.3. Lattice 4D-QSAR Approach
2.4. SiRMS 4D-QSAR Protocol
2.5. Hybrid 4D-QSAR Approach
2.6. Quasar 4D-QSAR Approach
2.7. 4D-QSAR: Happy Stories
3. 4D-QSAR: Twilight or Bright Future Perspective?
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Methodology | Protocol | Research Subject | References |
---|---|---|---|
Hopfinger’s 4D-QSAR | RD | 4-hydroxy-5,6-dihydropyrone analogues as HIV-1 protease inhibitors | Santos-Filho, O.A. et al. [29] |
RI | norstatine derived inhibitors of HIV-1 protease based on the 3(S)-amino-2(S)-hydroxyl- 4-phenylbutanoic acid core (AHPBA) | Senese, C.L. et al. [28] | |
RD | glucose inhibitors of glycogen phosphorylase b, GPb. | Pan, D. et al. [30] | |
RD | pyridinyl-imidazole and pyrimidinylimidazole inhibitors of p38-mitogen-activated protein kinase (p38-MAPK) | Romeiro, N.C. et al. [32] | |
RD | C2-symmetric diol inhibitors of HIV-1 protease(HOE/BAY-793 analogues) | da Cunha, E.F.F. et al. [35] | |
RD | 2-arylbenzothiophene derivatives | Sodero, A.C.R. et al. [58] | |
RD | glucose analogue inhibitors of glycogen phosphorylase (GPb) | Pan, D. et al. [44] | |
RD | peptides reversible inhibitors of Trypanosoma cruzi trypanothione reductase (TR) | Silva da Rocha Pita, S. et al. [56] | |
RD | β-N-biaryl ether sulfonamide hydroxamate derivatives as potent inhibitors against matrix metalloproteinase subtype 9 (MMP-9) | Turra, K.M. et al. [88] | |
RI | hydrazides | Pasqualoto, K.F.M. et al. [34] | |
RI | lamellarins against human hormone dependent T47D breast cancer cells | Thipnate, P. et al. [33] | |
RI | 5′-thiourea-substituted R-thymidine inhibitors | Andrade, C.H. et al. [26] | |
RI | 7-oxabicyclo[2.2.1]heptane oxazole thromboxane A2 (TXA2) receptor antagonists | Albuquerque, M.G. et al. [43] | |
RI | antiarrhythmics agents | Klein, C.D.P. et al. [55] | |
RI | propofol (2,6-diisopropylphenol) analogues | Krasowski, M.D. et al. [45] | |
RI | benzothiophene analogs as dopamine D2 receptor inhibitors. | Caldas, G.B. et al. [72] | |
RI | tetrahydropyrimidine-2-one based inhibitors of HIV-1 protease | Senese, C.L. et al. [28] | |
RI | azole antifungal P450 analogue inhibitors | Liu, J. et al. [47] | |
RI | glucose inhibitors of GPb. | Hopfinger, A.J. et al. [11] | |
RI | antifolates and pyrrolo[2,3-d]pyrimidines as antimalarial dihydrofolate reductase inhibitors | Santos-Filho, O.A. et al. [49] | |
RI | benzylpyrimidine inhibitors of dihydrofolate reductase, prostaglandin PGF2α antinidatory analogs, dipyridodiazepinone inhibitors of HIV-1 reverse transcriptase | Hopfinger, A.J. et al. [1] | |
RI | glucose analog inhibitors of glycogen phosphorylase | Venkatarangan, P. et al. [40] | |
RI | flavonoids | Hong, X. et al. [36] | |
RI | ecdysteroids | Ravi, M. et al. [50] | |
RI | thymidine-based inhibitors of monophosphate kinase (TMPK) as potential antituberculosis agents | Andrade, C.H. et al. [25] | |
RI | Leishmania donovani N-myristoyltransferase (NMT) inhibitors | Santos-Garcia, L. et al. [112] | |
RI | glucose analogue inhibitors of glycogen phosphorylase | Hopfinger, A.J. et al. [40] | |
RI | ecdysteroids and diacylhydrazines | Hormann, R.E. et al. [105] | |
SOM 4D-QSAR | RD | anthraquinone dyes | Bak, A. et al. [62] |
RI | benzoic acids, azo dyes, and steroids | Bak, A. et al. [59] | |
RI | benzoic acids | Polanski, J. et al. [6] | |
RI | 1-[2-Hydroxyethoxy) methyl]-6-(phenylthio)-thymines (HEPT) | Bak, A. et al. [60] | |
RI | 2,4-diamino-5-benzylpyrimidine inhibitors | Polanski, J. et al. [61] | |
RI | cholic acid derivatives | Bak, A. et al. [63] | |
LQTA 4D-QSAR | RI | 3-pyrazolyl substituted coumarin derivatives | Patil, R. et al. [70] |
RD | phenothiazine derivatives as trypanothione reductase inhibitors | Barbosa, E.G. et al. [66] | |
RD | Gram-negative specific LpxC inhibitors | Ghasemi, J.B. et al. [68] | |
RI | glycogen phosphorylase b inhibitors and MAP p38 kinase inhibitors | Martins, J.P.A. et al. [64] | |
RI | Β-diketo acid derivatives as HIV-1 IN strand transfer inhibitors (INSTI) | de Melo, E.B. et al. [65] | |
RI | benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one as as Aurora A kinase inhibitors | Kanhed, A.M. et al.[67] | |
RI | 4,5-dihydroxypyrimidine carboxamide derivatives | Martins, J.P.A. et al. [73] | |
Simplex 4D-QSAR | RI | macrocyclic pyridinophane analogues | Kuzmin, V.E. et al. [74] |
RI | substituted piperazines | Kuzmin, V.E. et al. [77] | |
RI | macrocyclic pyridinophane analogues | Kuzmin, V.E. et al. [75] | |
RI RI RI | [(biphenyloxy)propyl]isoxazole derivatives nitroaromative derivatives | Kuzmin, V.E. et al. [78] Kuzmin, V.E. et al. [79] | |
Quasi 4D-QSAR | RI | neurokinin-1 receptor antagonists | Vedani, A. et al. [104] |
RI | neurokinin-1 receptor antagonists and aryl hydrocarbon receptor antagonists (dibenzodioxins, dibenzofurans, biphenyls, and polyaromatic hydrocarbons) | Vedani, A. et al. [103] | |
RI | dopamine β-hydroxylase inhibitors and aryl hydrocarbon receptor antagonists | Vedani, A. et al. [102] | |
RI | phenylalkylamines, tryptamines, ergolines as 5-HT2A receptor antagonists | Streich, D. et al. [99] | |
RI | CXCR4 cyclic pentapeptide inhibitors | Bhonsle, J.B. et al. [97] | |
Hybrid 4D-QSAR | RI | penicillin analogues | Yanmaz, E. et al. [81] |
RI | tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepinone (TIBO) derivatives | Akyüz, L. et al. [82] | |
RI | 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio) thymine (HEPT) derivatives | Akyüz, L. et al. [83] | |
RI | benzotriazine derivativesas as sarcoma inhibitors | Sahin, K. et al. [85] | |
RI | N-morpholino triaminotriazine derivatives | Saripinar, E. et al. [86] | |
RI | ruthenium(II) arene complex derivatives | Yavuz, S.C. et al. [87] | |
RI | pyrrolo[2,1-c][1,4]benzodiazepine derivatives | Özalp, A. et al. [89] | |
RI | pyrazole pyridine carboxylic acid derivatives | Tüzün, B. et al. [90] | |
RI | alkynylphenoxyacetic acid analogues as CRTh2 (DP2) receptor antagonists | Köprü, S. et al. [91] | |
RI | phosphoinositide-3-kinase (PI3K) inhibitors | Safavi-Sohi, R. et al. [98] | |
RI | dipeptidyl boronic derivatives as proteasomeinhibitors | Catalkaya, S. et al. [95] |
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Bak, A. Two Decades of 4D-QSAR: A Dying Art or Staging a Comeback? Int. J. Mol. Sci. 2021, 22, 5212. https://doi.org/10.3390/ijms22105212
Bak A. Two Decades of 4D-QSAR: A Dying Art or Staging a Comeback? International Journal of Molecular Sciences. 2021; 22(10):5212. https://doi.org/10.3390/ijms22105212
Chicago/Turabian StyleBak, Andrzej. 2021. "Two Decades of 4D-QSAR: A Dying Art or Staging a Comeback?" International Journal of Molecular Sciences 22, no. 10: 5212. https://doi.org/10.3390/ijms22105212