Research Article
[Retracted] Mangifera indica Extracts as Novel PKM2 Inhibitors for Treatment of Triple Negative Breast Cancer
Table 2
Docking results of M. indica-derived compounds against different binding site of PKM2.
| | Compound name | FBP binding site | AA binding site | PEP binding site | | MolDock Score | HBond | MolDock Score | HBond | MolDock Score | HBond |
| | Lupeollinoleate | -195.03 | -5.03 | -158.135 | -3.14911 | -183.99 | -5.44131 | | Neochrome | -163.73 | -5.31 | -163.218 | -8.04216 | -142.153 | -4.8914 | | Tetra-O-galloylglucose | -157.20 | -35.16 | -193.459 | -19.630 | -130.615 | -28.8154 | | Neoxanthin | -155.84 | -5.00 | -120.848 | -4.71265 | -153.167 | -6.0305 | | Luteoxanthin | -148.74 | -3.55 | -143.937 | -3.779 | -134.169 | -4.93468 | | Gamma-tocopherol | -146.94 | -4.99 | -138.311 | -6.75642 | -108.115 | -4.37926 | | β-Carotene | -145.99 | 0.00 | -146.335 | 0 | -129.354 | 0 | | Zeaxanthin | -144.59 | -2.52 | -144.795 | 0 | -134.096 | -0.798168 | | Beta-tocopherol | -142.54 | -5.61 | -125.241 | -3.94614 | -133.965 | -1.92741 | | Mangiferic acid | -141.59 | -4.79 | -126.118 | -1.45213 | -129.938 | -2.10352 | | Maclurin 3-C-(6-O-phydroxybenzoyl)β-Dglucoside | -141.11 | -19.75 | -185.504 | -30.6823 | -152.56 | -29.1472 | | Cryptoxanthin | -139.99 | 0.00 | -144.965 | 0 | -146.105 | -1.91568 | | 3-Methoxy-2-(4-methyl benzoyl)-chromone | -132.76 | -9.86 | -120.813 | -4.29266 | -102.599 | -4.55386 | | Apigenin 7-glucoside | -131.70 | -27.05 | -112.568 | -6.71948 | -100.576 | -15.5694 | | Violaxanthin | -128.58 | -0.49 | -119.488 | -1.81432 | -88.3268 | -7.52592 | | 9-cis-Lutein (lutein) | -127.19 | -2.35 | -136.35 | -2.5 | -142.497 | 0 | | Mangiferin-6-O-gallate | -125.08 | -23.94 | -112.949 | -22.8972 | -103.519 | -26.8348 | | Rhamnetin | -124.29 | -20.48 | -110.02 | -13.7748 | -115.109 | -10.6913 | | Epicatechin gallate | -123.03 | -15.86 | -103.822 | -14.8456 | -91.3209 | -21.6137 | | Quercetin | -123.02 | -22.78 | -110.428 | -12.0814 | -110.252 | -11.1415 | | Maclurin | -121.60 | -15.94 | -111.415 | -8.34809 | -97.7143 | -14.8418 | | Rhamnetin hexoside | -120.91 | -15.68 | -110.437 | -10.9705 | -77.4519 | -13.2685 | | Quercetin 3-O-rhamnoside | -120.80 | -12.94 | -115.172 | -11.7603 | -87.4993 | -21.5166 | | Ellagic acid | -117.80 | -15.43 | -87.435 | -9.7998 | -72.6948 | -11.7498 | | Ferulic acid | -117.17 | -18.61 | -105.778 | -7.67901 | -89.8163 | -1.45049 | | Kaempferol | -115.78 | -13.68 | -107.609 | -11.5349 | -85.1987 | -4.76716 | | γ-Sitosterol | -115.47 | 0.00 | -90.502 | -2.36888 | -60.0014 | -0.4356 | | Apigenin | -114.03 | -14.49 | -102.655 | -10.3857 | -108.222 | -11.2041 | | α-Farnesene | -109.14 | 0.00 | -102.741 | 0 | -104.068 | 0 | | Syringic acid | -107.06 | -10.80 | -97.8327 | -5.54318 | -82.3703 | -8.07737 | | Catechin | -106.29 | -16.81 | -85.0592 | -8.07189 | -72.7696 | -15.0371 | | Quercetin carboxylic acid | -106.26 | -31.53 | -147.825 | -24.6151 | -131.161 | -18.669 | | Caffeic acid | -104.79 | -16.96 | -100.104 | -8.29169 | -84.0058 | -7.97793 | | Alpha-tocopherol | -104.68 | 0.00 | -93.3105 | 0 | -109.057 | -2.5 | | Quercetin carboxylic acid | -101.33 | -17.05 | -78.7161 | -16.5643 | -61.109 | -21.0371 | | Elemicin | -100.85 | -1.95 | -98.532 | -3.63297 | -80.2126 | 0 | | Campesterol | -100.76 | 0.00 | -92.344 | -2.5 | -67.2379 | -4.41775 | | p-Coumaric acid | -100.03 | -15.79 | -106.985 | -5.2956 | -88.197 | -11.3534 | | Stigmasterol | -98.57 | -2.50 | -109.341 | -3.17755 | -79.599 | -7.28574 | | Ethyl gallate | -98.32 | -15.70 | -91.6331 | -11.2495 | -95.4522 | -17.0114 | | Mangiferin | -95.60 | -23.65 | -62.7887 | -12.7153 | -46.4801 | -9.84916 | | Penta-O-gallose-glucose | -93.54 | -16.92 | -140.348 | -27.0176 | | | | α-Cubebene | -93.39 | 0.00 | -73.0146 | 0 | -80.0748 | -1.51948 | | Methyleugenol | -92.76 | 0.00 | -81.484 | -1.37587 | -78.2553 | 0 | | Gallic acid | -91.66 | -18.00 | -97.1975 | -10.3128 | -72.1728 | -11.0514 | | Humulene | -90.71 | 0.00 | -61.618 | 0 | -63.6181 | 0 | | Theogallin | -90.31 | -18.97 | -68.6305 | -19.8959 | -79.8986 | -21.7922 | | Iriflophenone-di-O-galloyl glucoside | -89.47 | -20.70 | -93.1958 | -11.7291 | -69.9375 | -17.7076 | | Methyl gallate | -89.00 | -15.10 | -79.6082 | -9.30537 | -88.5411 | -15.4398 | | α-Guaiene | -88.71 | 0.00 | -69.7068 | 0 | -63.3114 | 0 | | Dehydroascorbic acid | -87.17 | -20.05 | -75.4451 | -15.0859 | -77.1176 | -13.908 | | Ascorbic acid | -87.12 | -22.48 | -84.9714 | -13.4832 | -70.4795 | -16.0717 | | 29-Hydroxymangiferonicacid | -86.95 | -5.10 | -80.1064 | -5.24553 | -50.0767 | -12.6962 | | α-Sitosterol | -85.59 | -0.78 | -90.9633 | -4.75248 | -77.87 | -3.2075 | | Protocatechuic acid | -85.59 | -16.13 | -93.325 | -7.21244 | -70.7263 | -9.9475 | | Cinnamic acid | -84.63 | -7.22 | -93.9566 | -4.03022 | -76.26 | -5.39073 | | Estragole | -83.21 | -4.99 | -79.9985 | -0.38853 | -80.1188 | -0.484549 | | δ-Elemene | -81.71 | 0.00 | -66.5298 | 0 | -61.4269 | 0 | | Terpinyl acetate | -81.53 | -2.98 | -74.9132 | -0.97568 | -70.4852 | -2.99327 | | Vanillin | -80.14 | -11.30 | -77.7569 | -4.78744 | -74.7439 | -4.53428 | | Myrcene | -80.04 | 0.00 | -77.3758 | 0 | -86.4075 | 0 | | Linalool | -79.69 | -5.37 | -81.62 | -5 | -85.1614 | -2.3688 | | Ocimene | -79.26 | 0.00 | -81.2441 | 0 | -84.1246 | 0 | | Mangiferonic acid | -79.13 | -5.19 | -77.262 | -6.28465 | -64.86 | -8.29727 | | 24-Methylenecycloartane-3β,26-diol | -78.22 | -1.43 | -78.4328 | -2.93017 | -64.4235 | -9.29597 | | β-Bulnesene | -77.62 | 0.00 | -72.542 | 0 | -63.9464 | 0 | | Sabinene | -75.23 | 0.00 | -81.1319 | 0 | -73.5542 | 0 | | β-Elemene | -73.68 | 0.00 | -61.4113 | 0 | -54.1936 | 0 | | γ-Terpinene | -73.18 | 0.00 | -74.3906 | 0 | -65.0567 | 0 | | γ-Cadinene | -72.33 | 0.00 | -48.6785 | 0 | -50.5432 | 0 | | Dammarenediol II | -72.02 | -5.26 | -50.9481 | -3.73546 | -44.3381 | -6.83216 | | Cycloartane-3,24,25-triol | -71.53 | -8.76 | -56.5961 | -6.19957 | -42.7277 | -7.07424 | | Benzoic acid | -70.68 | -7.57 | -88.9444 | -4.49511 | -58.6953 | -1.48964 | | Cymene | -70.26 | 0.00 | -75.1263 | 0 | -69.7851 | 0 | | α-Terpinolene | -68.95 | 0.00 | -74.3397 | 0 | -66.6623 | 0 | | α-Pinene | -67.71 | 0.00 | -72.5574 | 0 | -63.4011 | 0 | | Mangiferolate B | -66.67 | -5.45 | -54.2368 | -4.18714 | -49.3208 | -3.97387 | | Limonene | -65.77 | 0.00 | -72.9592 | 0 | -63.0344 | 0 | | Pyrogallol | -64.60 | -13.01 | -68.5738 | -9.57125 | -63.477 | -9.66407 | | Car3-ene | -63.20 | 0.00 | -69.2717 | 0 | -61.3925 | 0 | | Shikimic acid | -62.90 | -15.54 | -67.0134 | -11.6281 | -46.58 | -12.5796 | | Resinol | -59.58 | -9.91 | -69.0014 | -5 | -60.3014 | -7.5 | | β-Pinene | -59.12 | 0.00 | -68.3213 | 0 | -55.6667 | 0 | | Cycloartan-3β-30-diol cycloartan-3b | -59.10 | -4.89 | -70.9584 | -7.08208 | -33.8611 | -1.92964 | | Camphene | -55.20 | 0.00 | -66.3445 | 0 | -52.2991 | 0 | | Eucalyptol | -53.56 | -0.20 | -63.9989 | -2.39085 | -48.9044 | -0.155108 | | Quercetin pentoside | -47.75 | -24.01 | -77.8756 | -11.9264 | -87.2484 | -29.9426 | | Manglupenone | -39.78 | -5.75 | -35.8728 | -2.83316 | -18.4948 | -5 | | β-Sitosterol | -34.08 | -0.99 | -57.562 | -3.78085 | -43.5471 | -4.42292 | | Lupeol | -33.19 | -1.47 | -32.275 | -1.97739 | -15.5679 | -2.5 | | β-Amyrin | -28.02 | -1.95 | -28.957 | -2.20045 | -21.9474 | 0 | | Taraxerol | -27.67 | 0.00 | -30.1279 | -4.35048 | -10.9574 | -2.19296 | | Friedelin | -23.99 | -4.34 | -23.99 | -4.34 | -11.5989 | -4.47101 | | α-Amyrin | -13.41 | -1.86 | -21.125 | -0.17742 | -8.75428 | -1.11693 |
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