Molecular Docking and Quantum Mechanical Studies on Pelargonidin-3-Glucoside as Renoprotective ACE Inhibitor

<div class="floats-full-page floats-full-page-other"><h2>Table 1</h2><div class="floats-full-page-caption">Molecular and ADME properties of compounds.</div><div class="floats-full-page-content"><table class="table-group" id="tab1"><tr><td><table class="table"><tr><td class="thead-hr" colspan="11"><hr /></td></tr><tr class="thead"><td align="left"> </td><td align="center">Molecular<br />weight<br /> (in gms)</td><td align="center">H-bond<br />acceptor</td><td align="center">H-bond<br />donor</td><td align="center"><span style="width: 39.6875px;"><svg height="15.5375" id="M1" style="vertical-align:-3.50803pt" version="1.1" viewbox="0 0 39.6875 15.5375" width="39.6875" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.112)"><path d="M495 163l30 -6q-19 -99 -36 -157h-453v28q63 5 77.5 20t14.5 78v400q0 63 -13 77t-75 19v28h261v-28q-61 -5 -74.5 -19t-13.5 -77v-395q0 -41 5 -59t18 -25q24 -13 96 -13q85 0 112 31q30 33 51 98z" id="x4C"></path></g><g transform="matrix(.017,-0,0,-.017,9.344,11.112)"><path d="M257 449q92 0 154 -65t62 -158q0 -112 -67 -175t-150 -63q-98 0 -158.5 66.5t-60.5 154.5q0 59 21 106.5t54.5 75.5t71 43t73.5 15zM244 416q-48 0 -81 -47t-33 -128q0 -96 38 -158t99 -62q51 0 82 43.5t31 139.5q0 91 -36 151.5t-100 60.5z" id="x6F"></path></g><g transform="matrix(.017,-0,0,-.017,18.013,11.112)"><path d="M463 437l5 -8q-21 -38 -45 -51l-57 3q30 -35 30 -88q0 -76 -52.5 -118t-122.5 -42q-24 0 -51 5q-30 -21 -30 -42q0 -16 16 -27t47 -11q19 0 54 0.5t52 0.5q36 0 65.5 -8t53.5 -36t24 -74q0 -77 -75 -137.5t-174 -60.5q-79 0 -126 37.5t-48 84.5q0 32 24 56q21 21 83 70&#10;q-49 15 -74 55q-13 20 -11 42q56 21 88 61q-37 16 -62.5 51t-25.5 83q0 78 56.5 122t122.5 44h1q51 0 96 -27q71 4 136 15zM219 418q-34 0 -58 -32t-24 -87q0 -59 26.5 -96.5t67.5 -37.5q35 1 59 32t24 87q0 59 -26 96.5t-69 37.5zM241 -11q-62 0 -87 -21q-46 -39 -46 -78&#10;q0 -41 38 -68.5t94 -27.5q69 0 106.5 31t37.5 80q0 52 -45 71q-33 13 -98 13z" id="x67"></path></g><g transform="matrix(.017,-0,0,-.017,28.807,11.112)"><path d="M619 482q0 -69 -40.5 -119t-96 -72.5t-118.5 -26.5h-44l-70 20l-31 -151q-14 -67 0.5 -83t89.5 -22l-5 -28h-287l8 28q65 7 81.5 22t29.5 83l79 398q12 56 0.5 70.5t-78.5 20.5l7 28h255q108 0 164 -43t56 -125zM524 478q0 141 -146 141q-25 0 -47 -8q-16 -6 -20.5 -13.5&#10;t-10.5 -39.5l-43 -241q37 -13 83 -13q67 0 125.5 45t58.5 129z" id="x1D443"></path></g>
</svg></span></td><td align="center">Solubility<br />(mg/mL)</td><td align="center">Molar<br />refractivity</td><td align="center">TPSA<br /><svg height="22.625" id="M2" style="vertical-align:-2.3205pt" version="1.1" viewbox="0 0 30.5 22.625" width="30.5" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,19.675)"><path d="M300 -147l-18 -23q-106 71 -159 185.5t-53 254.5v1q0 139 53 252.5t159 186.5l18 -24q-74 -62 -115.5 -173.5t-41.5 -242.5q0 -130 41.5 -242.5t115.5 -174.5z" id="x28"></path></g><g transform="matrix(.017,-0,0,-.017,5.944,19.675)"><path d="M358 762q-41 0 -69.5 29t-28.5 71q0 41 29.5 70t71.5 29q41 0 69 -30q29 -29 29 -70t-29.5 -70t-71.5 -29zM425 862q0 27 -19.5 46t-47.5 19q-26 0 -45 -19.5t-19 -45.5q0 -28 19 -47t45 -19q28 0 47.5 19t19.5 47zM707 19v-19h-255v19q40 0 55 9q14 8 14 24q0 28 -19 70&#10;l-41 94h-262l-46 -114q-9 -22 -9 -42q0 -23 16 -32t54 -9v-19h-199v19q41 4 61 30q17 23 65 137l206 488h20l246 -563q22 -52 39 -70q18 -17 55 -22zM216 257h231l-116 275z" id="xC5"></path></g>
<g transform="matrix(.012,-0,0,-.012,18.212,7.613)"><path d="M412 140l28 -9q0 -2 -35 -131h-373v23q112 112 161 170q59 70 92 127t33 115q0 63 -31 98t-86 35q-75 0 -137 -93l-22 20l57 81q55 59 135 59q69 0 118.5 -46.5t49.5 -122.5q0 -62 -29.5 -114t-102.5 -130l-141 -149h186q42 0 58.5 10.5t38.5 56.5z" id="x32"></path></g>
<g transform="matrix(.017,-0,0,-.017,24.55,19.675)"><path d="M275 270q0 -296 -211 -440l-19 23q75 62 116.5 174t41.5 243t-42 243t-116 173l19 24q211 -144 211 -440z" id="x29"></path></g>
</svg></td><td align="center">AutoDock<br />scores</td><td align="center">FlexX<br />scores</td><td align="center">Hex<br />scores</td></tr><tr><td class="thead-hr" colspan="11"><hr /></td></tr><tr><td align="left">Pelargonidin-<br />3-glucoside</td><td align="center">433.385</td><td align="center">9</td><td align="center">7</td><td align="center">0.676</td><td align="center">0.521</td><td align="center">106.2712</td><td align="center">173.21</td><td align="center">8.7</td><td align="center">−27.7</td><td align="center">−359.5</td></tr><tr><td align="left">Perindopril <br />(commercial<br />drug)</td><td align="center">368.467</td><td align="center">6</td><td align="center">2</td><td align="center">0.9</td><td align="center">0.02928</td><td align="center">96.176</td><td align="center">95.9</td><td align="center">5.2</td><td align="center">−27.3</td><td align="center">−239.2</td></tr><tr class="table-tr"><td colspan="11"><hr class="tbody-hr" /></td></tr></table></td></tr></table></div></div>

Table 1 | Molecular Docking and Quantum Mechanical Studies on Pelargonidin-3-Glucoside as Renoprotective ACE Inhibitor

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Table 1: Molecular Docking and Quantum Mechanical Studies on Pelargonidin-3-Glucoside as Renoprotective ACE Inhibitor

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Table 1

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Molecular Docking and Quantum Mechanical Studies on Pelargonidin-3-Glucoside as Renoprotective ACE Inhibitor

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