QSAR Study of (5-Nitroheteroaryl-1,3,4-Thiadiazole-2-yl) Piperazinyl Derivatives to Predict New Similar Compounds as Antileishmanial Agents

<table class="fixed-width table-group" id="tab4"><tr><td><table class="table"><colgroup><col style="width:5.37em"/><col style="width:4.24em"/><col style="width:3.89em"/><col style="width:3.41em"/></colgroup><tr><td class="thead-hr" colspan="4"><hr/></td></tr><tr class="thead"><td class="align_left"><b>Statistics</b></td><td class="align_center"> <svg height="12.1136pt" id="M57" style="vertical-align:-3.3733pt" version="1.1" viewbox="-0.0498162 -8.7403 37.7005 12.1136" width="37.7005pt" 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="M535 173C517 129 499 97 479 75C456 50 421 43 369 43C331 43 297 45 279 53C259 63 255 87 255 135V309H322C407 309 420 305 433 233H469V434H433C420 364 406 359 322 359H255V571C255 604 259 606 296 606H344C400 606 427 599 444 581C462 563 475 530 484 495L521 500C517 562 512 632 511 650H40V615C111 609 121 604 121 517V133C121 48 111 42 26 35V0H536C544 30 564 121 571 166L535 173Z" 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111 42 26 35V0H536C544 30 564 121 571 166L535 173Z" id="g13-67"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.553,3.132)"><path d="M514 185C496 134 477 102 459 82C435 55 399 49 360 49C330 49 304 50 285 58C265 66 261 85 261 131V512C261 595 269 601 347 608V650H37V608C114 601 124 595 124 512V138C124 55 114 49 28 42V0H519C528 27 549 127 557 173L514 185Z" id="g22-74"></path></g><g transform="matrix(.0091,0,0,-0.0091,12.421,3.132)"><path d="M734 650H475V608C544 604 568 587 574 552C579 522 584 486 584 417V309C584 147 531 59 414 59C305 59 252 143 252 292V506C252 595 262 601 336 608V650H30V608C106 601 115 595 115 506V272C115 156 143 81 201 36C248 -1 312 -15 380 -15C450 -15 519 10 566 58C624 118 641 204 641 310V417C641 487 645 521 650 552C655 587 680 605 734 608V650Z" id="g22-83"></path></g><g transform="matrix(.0091,0,0,-0.0091,19.091,3.132)"><path d="M872 0V42C794 50 789 56 787 144L778 517C776 593 779 600 860 608V650H651L457 219L267 650H52V608C137 600 145 590 137 482L121 276C114 178 107 129 101 98C94 62 75 46 21 42V0H266V42C199 48 180 57 176 99C172 130 171 174 175 256L187 517H191L394 8H427L647 526H652L654 143C654 56 649 50 573 42V0H872Z" id="g22-75"></path></g><g transform="matrix(.0091,0,0,-0.0091,27.299,3.132)"><path d="M400 664C170 664 44 499 44 325C44 132 185 -15 386 -15C576 -15 734 114 734 332C734 530 583 664 400 664ZM381 617C495 617 577 500 577 304C577 123 499 33 405 33C277 33 201 176 201 343C201 512 279 617 381 617Z" id="g22-77"></path></g></svg></span></td><td class="align_center"><span style="width: 27.8934ptpx;"><svg height="12.4633pt" id="M59" style="vertical-align:-3.25325pt" version="1.1" viewbox="-0.0498162 -9.21005 27.8934 12.4633" width="27.8934pt" 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="M270 0V32C208 38 203 43 203 110V703C146 688 72 674 15 667V637C70 630 75 628 75 567V110C75 45 70 41 10 32V0H270Z" id="g13-106"></path></g><g transform="matrix(.013,0,0,-0.013,3.692,0)"><path d="M269 454C157 454 30 372 30 211C30 102 107 -12 264 -12C381 -12 496 68 496 229C496 349 408 454 269 454ZM254 415C318 415 353 338 353 199C353 51 313 27 275 27C212 27 173 124 173 247C173 361 213 415 254 415Z" id="g13-109"></path></g><g transform="matrix(.013,0,0,-0.013,10.556,0)"><path d="M494 439C454 435 401 429 349 428C312 446 283 454 242 454H241C152 454 48 402 48 290C48 228 85 177 146 157C127 139 95 112 44 91C43 77 48 53 58 37C73 16 92 -3 133 -18C108 -34 82 -48 58 -68C38 -84 27 -100 27 -123C27 -178 85 -244 214 -244C347 -244 481 -153 481 -39C481 66 390 84 327 84C295 84 267 82 235 82C187 81 170 103 170 120C170 131 177 140 184 148C199 146 216 143 234 143C332 143 424 195 424 299C424 333 413 356 398 376L455 371C474 382 492 414 498 432L494 439ZM235 417C284 417 305 359 305 294C305 220 284 180 245 180C198 180 176 236 176 306C176 379 205 417 235 417ZM242 -21C280 -21 302 -23 329 -29C361 -38 385 -59 385 -95C385 -148 340 -189 264 -189C185 -189 135 -141 135 -92C135 -72 144 -57 158 -42C172 -26 194 -21 242 -21Z" id="g13-101"></path></g><g transform="matrix(.013,0,0,-0.013,19.21,0)"><path d="M652 479C652 619 526 650 406 650H138L130 614C208 609 215 596 197 503L126 139C109 51 102 42 24 37L16 0H339L347 37C252 45 241 51 258 139L284 277L368 260C373 259 385 259 394 259C541 269 652 344 652 479ZM511 489C511 400 454 305 358 305C334 305 308 312 294 316L337 544C346 591 347 594 358 599C367 603 381 607 403 607C468 607 511 573 511 489Z" id="g5-81"></path></g></svg></span></td></tr><tr><td class="thead-hr" colspan="4"><hr/></td></tr><tr><td class="align_left"><b>Tolerance</b></td><td class="align_center">0.773</td><td class="align_center">0.758</td><td class="align_center">0.915</td></tr><tr><td class="align_left"><b>VIF</b></td><td class="align_center">1.294</td><td class="align_center">1.319</td><td class="align_center">1.093</td></tr><tr class="table-tr"><td colspan="4"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>The variance inflation factors (VIF) of descriptors in QSAR model.</div>

Advances in Physical Chemistry

tab4

Table 4

Table 4: QSAR Study of (5-Nitroheteroaryl-1,3,4-Thiadiazole-2-yl) Piperazinyl Derivatives to Predict New Similar Compounds as Antileishmanial Agents 