A CDFT-Based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-Derived Alternaramide Cyclopentadepsipeptide

<table class="table-group" id="tab4"><tr><td><table class="table"><tr><td class="thead-hr" colspan="2"><hr/></td></tr><tr class="thead"><td class="align_left">Descriptor</td><td class="align_center">Value</td></tr><tr><td class="thead-hr" colspan="2"><hr/></td></tr><tr><td class="align_left">Electronegativity <svg height="9.59912pt" id="M31" style="vertical-align:-3.63821pt" version="1.1" viewbox="-0.0498162 -5.96091 7.69399 9.59912" width="7.69399pt" 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="M565 434L556 448L482 423L322 189L287 373C280 410 261 448 236 448C207 448 161 415 110 338L131 317C160 355 181 374 193 374C204 374 208 366 217 330C230 279 247 185 259 116L50 -175C18 -223 29 -260 41 -278H51C97 -198 207 -33 270 57L313 -165C328 -235 349 -261 376 -261S445 -244 510 -150L487 -127C444 -178 423 -186 411 -186C402 -186 398 -177 387 -130C371 -62 349 39 332 135C390 217 524 392 565 434Z"></path></g></svg></td><td class="align_center">3.8787</td></tr><tr><td class="align_left">Hardness <svg height="9.39034pt" id="M32" style="vertical-align:-3.42943pt" version="1.1" viewbox="-0.0498162 -5.96091 6.54569 9.39034" width="6.54569pt" 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="M471 401C471 442 455 448 440 448C421 448 389 439 366 424C314 390 233 331 165 242H163L187 345C193 372 197 393 197 409C197 435 189 448 174 448C146 448 80 408 23 349L40 327C64 351 97 373 107 373C115 373 118 366 111 337L29 -4L36 -12C56 -4 83 3 110 9C123 69 136 126 150 172C227 283 336 381 377 381C392 381 396 370 379 298L326 74C290 -77 273 -172 273 -197C273 -219 316 -261 346 -261L353 -246C348 -227 352 -174 374 -66L457 310C467 352 471 381 471 401Z"></path></g></svg></td><td class="align_center">5.6894</td></tr><tr><td class="align_left">Electrophilicity <svg height="6.1673pt" id="M33" style="vertical-align:-0.2063904pt" version="1.1" viewbox="-0.0498162 -5.96091 8.42472 6.1673" width="8.42472pt" 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="M615 290C615 392 563 448 529 448C511 448 491 441 484 434L483 425C518 400 546 349 546 273C546 158 504 46 417 46C381 46 356 77 356 142C356 184 380 293 392 334L387 340L307 323C305 288 296 228 287 188C265 94 221 52 180 52C144 52 112 89 112 171C112 278 164 372 241 430L226 454C106 394 23 288 23 155C23 40 79 -12 139 -12C184 -12 245 32 285 85C292 31 322 -12 376 -12C423 -12 470 18 501 45C570 104 615 184 615 290Z"></path></g></svg></td><td class="align_center">1.3222</td></tr><tr><td class="align_left">Softness <i>S</i></td><td class="align_center">0.1751</td></tr><tr><td class="align_left">Nucleophilicity <i>N</i></td><td class="align_center">2.3978</td></tr><tr><td class="align_left">Electrodonating power <svg height="11.0031pt" id="M34" style="vertical-align:-0.2064009pt" version="1.1" viewbox="-0.0498162 -10.7967 14.5038 11.0031" width="14.5038pt" 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="M615 290C615 392 563 448 529 448C511 448 491 441 484 434L483 425C518 400 546 349 546 273C546 158 504 46 417 46C381 46 356 77 356 142C356 184 380 293 392 334L387 340L307 323C305 288 296 228 287 188C265 94 221 52 180 52C144 52 112 89 112 171C112 278 164 372 241 430L226 454C106 394 23 288 23 155C23 40 79 -12 139 -12C184 -12 245 32 285 85C292 31 322 -12 376 -12C423 -12 470 18 501 45C570 104 615 184 615 290Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,8.295,-5.741)"><path d="M556 236V289H56V236H556Z"></path></g></svg></td><td class="align_center">4.9392</td></tr><tr><td class="align_left">Electroaccepting power <svg height="11.0031pt" id="M35" style="vertical-align:-0.2064009pt" version="1.1" viewbox="-0.0498162 -10.7967 14.5038 11.0031" width="14.5038pt" 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="M615 290C615 392 563 448 529 448C511 448 491 441 484 434L483 425C518 400 546 349 546 273C546 158 504 46 417 46C381 46 356 77 356 142C356 184 380 293 392 334L387 340L307 323C305 288 296 228 287 188C265 94 221 52 180 52C144 52 112 89 112 171C112 278 164 372 241 430L226 454C106 394 23 288 23 155C23 40 79 -12 139 -12C184 -12 245 32 285 85C292 31 322 -12 376 -12C423 -12 470 18 501 45C570 104 615 184 615 290Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,8.295,-5.741)"><path d="M556 236V289H337V504H275V289H56V236H275V-4H337V236H556Z"></path></g></svg></td><td class="align_center">1.0605</td></tr><tr><td class="align_left">Net electrophilicity <svg height="11.0031pt" id="M36" style="vertical-align:-0.2064009pt" version="1.1" viewbox="-0.0498162 -10.7967 22.868 11.0031" width="22.868pt" 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="M600 0V24L339 665L311 657L43 24V0H600ZM497 50H107L303 539L497 50Z"></path></g><g transform="matrix(.013,0,0,-0.013,8.327,0)"><path d="M615 290C615 392 563 448 529 448C511 448 491 441 484 434L483 425C518 400 546 349 546 273C546 158 504 46 417 46C381 46 356 77 356 142C356 184 380 293 392 334L387 340L307 323C305 288 296 228 287 188C265 94 221 52 180 52C144 52 112 89 112 171C112 278 164 372 241 430L226 454C106 394 23 288 23 155C23 40 79 -12 139 -12C184 -12 245 32 285 85C292 31 322 -12 376 -12C423 -12 470 18 501 45C570 104 615 184 615 290Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,16.622,-5.741)"><path d="M556 297V350H337V548H275V350H56V297H275V85H337V297H556ZM556 -23V30H56V-23H556Z"></path></g></svg></td><td class="align_center">5.9998</td></tr><tr class="table-tr"><td colspan="2"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Global reactivity descriptors for the alternaramide marine cyclopentadepsipeptide (all in eV).</div>

Journal of Chemistry

tab4

Table 4

Table 4: A CDFT-Based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-Derived Alternaramide Cyclopentadepsipeptide 

Table 4 | A CDFT-Based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-Derived Alternaramide Cyclopentadepsipeptide 