Table 3.
Docking studies employed to identify potential inhibitors for neurodegenerative diseases.
| Author (Year of Publication) | Neurodegenerative Diseases | Method | Chemical Scaffold Under Study | Target | Significance of Study |
|---|---|---|---|---|---|
| Azam et al. (2011) [69] | PD, antiparkinsonism | Docking studies by using AutoDock | a set of 30 1-(substituted phenyl)-3-(naphtha[1,2-d]thiazol-2-yl) urea/thiourea | Adenosine A2A receptors (AA2AR) | The docking results signified that, molecules with methoxy group in the phenyl ring increased antiparkinsonian activity through H-bond interaction with Phe-168, Glu-169 and His-278 residues and hydrophilic and lipophilic interactions with AA2AR. |
| Sivaraman et al. (2016) [70] | AD | In silico docking screening using docking server | herbal leads such as arecoline, apigenin, chlorogenic acid, curcumin, kaempferol, luteolin, quercetin along with standard drug rasagiline and selegiline | MAO-B | Results revealed that all the seven compounds bound to the active site of enzyme with lower docking (D energy) when compared with standard drug rasagiline and selegiline. Compound luteolin exhibited quite tight binding against MAO-B enzyme with binding energy of -7.12 kcal.mol-1 and ranked first in the compound series. |
| Jayaraj et al. (2014) [71] | PD | Molecular docking simulations using FlexX docking approach | 5 different compounds namely (a) stimovul, (b) 7,8-dihydroxycoumarin, (c) etorphine, (d) propoxyphene and (e) pentazocine | α-synuclein (α-syn) |
Results indicated that stimovul had the higher binding capacity against the active site of α-syn with a docking score of -4.5122 and formed hydrogen bonds with Ser87 and Val95 amino acids of the active site. |
| Sehga et al. (2016) [72] | Depression, neurodegenerative disorder, and Charcot–Marie–Tooth (CMT) | Homology modeling molecular docking studies using AutoDock and AutoDock Vina, and pharmacophore-based virtual screening | fluoxetine, paroxetine, fluvoxamine, and ethacrynic acid | Heat Shock Protein Family B (HSPB8) | Docking analysis elucidated that Met37, Ser57, Ser58, Trp60, Thr63, Thr114, Lys115, Asp116, Gly117, Val152, Val154, Leu186, Asp189, Ser190, Gln191, and Glu192 are critical residues for ligand–receptor interactions. |
| Ray et al. (2005) [73] | FALS | Docking using glide v2.5 and in vitro screening | a library of about 1.5 million drug-like compounds from commercial data-bases | SOD1 | Docking study revealed that the aromatic group occupied the space between the two Val148 residues has favorable effect on stabilizing the dimer of A4V against aggregation. |
| Nagappan et al. (2015) [74] | PD | Docking studies using AutoDock 4.2 | hesperidin, bioflavonoid, and dopamine precursor levodopa (L-Dopa) | α- syn, MAO-B, COMT and UCHL-1 | The in silico results clearly demonstrated that the flavonoid hesperidin has similar binding sites and interactions with α- syn, MAO-B, COMT, UCHL-1 as that of the L-Dopa the standard drug. |
| Markandeyan et al. (2015) [75] | autoimmune diseases, heart failure, AD, and PD | Molegro virtual docker software | 22 phytochemicals extracted from Morinda citrifolia fruit including isoprincepin and balanophonin | p38α MAPK | The comparison between the docking scores of phytochemicals with the scores of native reference ligands, MW181 and GG5, indicated that isoprincepin and balanophonin (phytochemicals) display better docking scores. |
| Klein-Júnior et al. (2014) [76] | AD | Dock software | synthetic indole derivatives and indole alkaloids from the genus Psychotria (italic) L. Genus | AChE, butyrylcholinesterase (BChE), MAO-A and MAO-B | The findings indicated that the indolyl-hydantoin and indolylmethyl-thiohydantoin rings might consists of good scaffolds for the development of new MAO-A inhibitors possessing neuroprotective properties. |