Phytochemicals from Selective Plants Have Promising Potential against SARS-CoV-2: Investigation and Corroboration through Molecular Docking, MD Simulations, and Quantum Computations

<table class="table-group" id="tab7"><tr><td><table class="table"><tr><td class="thead-hr" colspan="4"><hr/></td></tr><tr class="thead"><td class="align_left">Complexes</td><td class="align_center"><svg height="11.9453pt" id="M44" style="vertical-align:-3.309401pt" version="1.1" viewbox="-0.0498162 -8.6359 34.5844 11.9453" width="34.5844pt" 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="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.943,3.132)"><path d="M495 163C480 117 462 85 444 65C421 39 387 34 332 34C290 34 256 36 236 47C218 57 213 77 213 131V526C213 612 222 616 301 622V650H40V622C122 616 128 611 128 526V126C128 41 120 34 36 28V0H489C498 31 519 126 525 157L495 163Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,12.473,3.132)"><path d="M716 650H478V622C549 617 570 605 575 566C579 535 582 493 582 401V326C582 161 537 40 393 40C269 40 205 133 205 294V521C205 611 213 617 291 622V650H33V622C111 615 120 611 120 521V272C120 154 148 80 208 34C252 0 309 -14 368 -14C434 -14 501 7 548 55C605 116 623 201 623 319V401C623 493 626 536 629 563C633 605 656 618 716 622V650Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,19.034,3.132)"><path d="M861 0V28C774 35 771 41 768 147L759 509C756 612 762 614 851 622V650H681L449 149L221 650H57V622C148 613 153 609 144 479L130 271C123 166 117 123 111 88C104 46 85 34 26 28V0H259V28C192 35 169 42 167 90C166 130 166 173 170 256L185 541H187L411 7H431L675 555H679L683 147C683 41 680 35 598 28V0H861Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,27.06,3.132)"><path d="M381 665C170 665 44 498 44 318C44 125 188 -15 369 -15C552 -15 703 117 703 333C703 534 550 665 381 665ZM359 629C491 629 601 517 601 306C601 114 502 21 390 21C249 21 146 158 146 346S248 629 359 629Z"></path></g></svg> (kcal/mol)</td><td class="align_center"><svg height="11.9453pt" id="M45" style="vertical-align:-3.309401pt" version="1.1" viewbox="-0.0498162 -8.6359 37.0232 11.9453" width="37.0232pt" 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="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.943,3.132)"><path d="M729 650H468V622C546 615 554 610 554 527V365H213V527C213 610 221 616 297 622V650H38V622C120 616 128 611 128 527V123C128 39 120 34 40 28V0H303V28C221 34 213 40 213 123V322H554V123C554 39 546 34 460 28V0H728V28C647 34 639 39 639 123V527C639 610 647 615 729 622V650Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,14.804,3.132)"><path d="M381 665C170 665 44 498 44 318C44 125 188 -15 369 -15C552 -15 703 117 703 333C703 534 550 665 381 665ZM359 629C491 629 601 517 601 306C601 114 502 21 390 21C249 21 146 158 146 346S248 629 359 629Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,21.465,3.132)"><path d="M861 0V28C774 35 771 41 768 147L759 509C756 612 762 614 851 622V650H681L449 149L221 650H57V622C148 613 153 609 144 479L130 271C123 166 117 123 111 88C104 46 85 34 26 28V0H259V28C192 35 169 42 167 90C166 130 166 173 170 256L185 541H187L411 7H431L675 555H679L683 147C683 41 680 35 598 28V0H861Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,29.49,3.132)"><path d="M381 665C170 665 44 498 44 318C44 125 188 -15 369 -15C552 -15 703 117 703 333C703 534 550 665 381 665ZM359 629C491 629 601 517 601 306C601 114 502 21 390 21C249 21 146 158 146 346S248 629 359 629Z"></path></g></svg> (kcal/mol)</td><td class="align_center">Band energy gap (<span class="nowrap"><svg height="8.68572pt" id="M46" style="vertical-align:-0.0498209pt" version="1.1" viewbox="-0.0498162 -8.6359 16.5019 8.68572" width="16.5019pt" 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="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z"></path></g></svg>)</span> (kcal/mol)</td></tr><tr><td class="thead-hr" colspan="4"><hr/></td></tr><tr><td class="align_left">MTase-EryvarinM</td><td class="align_center">-0.274</td><td class="align_center">-0.391</td><td class="align_center">0.112</td></tr><tr><td class="align_left">MTase-Silydianin</td><td class="align_center">-0.236</td><td class="align_center">-0.351</td><td class="align_center">0.115</td></tr><tr><td class="align_left">MTase-Osajin</td><td class="align_center">-0.271</td><td class="align_center">-0.400</td><td class="align_center">0.129</td></tr><tr><td class="align_left">MTase-Raddeanine</td><td class="align_center">-0.242</td><td class="align_center">-0.375</td><td class="align_center">0.133</td></tr><tr><td class="align_left">Helicase-TomentodiplaconeB</td><td class="align_center">-0.280</td><td class="align_center">-0.395</td><td class="align_center">0.116</td></tr><tr><td class="align_left">Helicase-Osajin</td><td class="align_center">-0.218</td><td class="align_center">-0.335</td><td class="align_center">0.117</td></tr><tr><td class="align_left">Helicase-Sesquiterpene Glycoside</td><td class="align_center">-0.198</td><td class="align_center">-0.321</td><td class="align_center">0.123</td></tr><tr><td class="align_left">Helicase-Rhamnetin</td><td class="align_center">-0.303</td><td class="align_center">-0.428</td><td class="align_center">0.125</td></tr><tr><td class="align_left">Helicase-Silydianin</td><td class="align_center">-0.118</td><td class="align_center">-0.246</td><td class="align_center">0.128</td></tr><tr class="table-tr"><td colspan="4"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Reactivity of phytochemicals with helicase and MTase depicted by band energy gaps.</div>

BioMed Research International

tab7

Table 7

Table 7: Phytochemicals from Selective Plants Have Promising Potential against SARS-CoV-2: Investigation and Corroboration through Molecular Docking, MD Simulations, and Quantum Computations 

Table 7 | Phytochemicals from Selective Plants Have Promising Potential against SARS-CoV-2: Investigation and Corroboration through Molecular Docking, MD Simulations, and Quantum Computations 