Molecular Docking and Quantitative Structure Activity Relationship (QSAR) Studies of Some Newly Synthesized Poly (Azomethine) Esters

<div>2D &amp; 3D docking pose of compound (ball &amp; stick) at IT69 active site, showing the H-bonding, arene-<span class="nowrap"><svg height="6.1673pt" id="M10" style="vertical-align:-0.2063904pt" version="1.1" viewbox="-0.0498162 -5.96091 7.81142 6.1673" width="7.81142pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M574 449L545 460C526 432 516 430 487 430C404 430 311 435 226 435C104 435 56 379 25 341L43 318C81 354 121 372 181 372C161 246 87 53 23 3L30 -12C48 -12 88 -4 113 11C157 75 207 248 232 371L386 367L326 109C321 86 318 66 318 50C318 4 339 -12 366 -12C410 -12 461 21 505 69L492 96C467 79 434 60 418 60C406 60 400 78 411 147C422 217 439 300 457 366C487 366 524 367 536 370C547 385 558 408 574 449Z"></path></g></svg>,</span> and <span class="nowrap"><svg height="6.1673pt" id="M11" style="vertical-align:-0.2063904pt" version="1.1" viewbox="-0.0498162 -5.96091 7.81142 6.1673" width="7.81142pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M574 449L545 460C526 432 516 430 487 430C404 430 311 435 226 435C104 435 56 379 25 341L43 318C81 354 121 372 181 372C161 246 87 53 23 3L30 -12C48 -12 88 -4 113 11C157 75 207 248 232 371L386 367L326 109C321 86 318 66 318 50C318 4 339 -12 366 -12C410 -12 461 21 505 69L492 96C467 79 434 60 418 60C406 60 400 78 411 147C422 217 439 300 457 366C487 366 524 367 536 370C547 385 558 408 574 449Z"></path></g></svg>-</span><svg height="6.1673pt" id="M12" style="vertical-align:-0.2063904pt" version="1.1" viewbox="-0.0498162 -5.96091 7.81142 6.1673" width="7.81142pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M574 449L545 460C526 432 516 430 487 430C404 430 311 435 226 435C104 435 56 379 25 341L43 318C81 354 121 372 181 372C161 246 87 53 23 3L30 -12C48 -12 88 -4 113 11C157 75 207 248 232 371L386 367L326 109C321 86 318 66 318 50C318 4 339 -12 366 -12C410 -12 461 21 505 69L492 96C467 79 434 60 418 60C406 60 400 78 411 147C422 217 439 300 457 366C487 366 524 367 536 370C547 385 558 408 574 449Z"></path></g></svg> interactions; Leu179, Lys202, Ser138, Ser276, His142, His145, Trp137, and Arg37.</div>

International Journal of Polymer Science

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Figure 2

Figure 2: Molecular Docking and Quantitative Structure Activity Relationship (QSAR) Studies of Some Newly Synthesized Poly (Azomethine) Esters 