Table 1.
Elucidation of docking scores and H-bonds of studied compounds by docking studies.
| S. No. | Compound | Docking Score (kcal/mol) | H-bond residues (Bond length Ao) | π-interactions | Amino acid residues involved in other interactions |
|---|---|---|---|---|---|
| 1 | Camostat | −8.4 | His 296 (1.89), Cys 281 (2.71), Glu 389 (2.8), Lys 390 (2.78), Gln 438 (2.72) |
Val 280, Ala 386 | Ser 441, His 279, Gly 439, Gly 391, Thr 393, Cys 297, Leu 302, Gly 391, Lys 392, Gly 385, Ser 460, Trp 461, Gly 462 |
| 2 | Columbin | −8.2 | His 296 (2.0). | Ser 460, Ser 436, Cys 437, Cys 465 | Gly 464, Gly 462, Trp 461, Gln 438, Gly 439, Ser 411, Thr 459 |
| 3 | Meloxicam | −8.3 | Gly 462 (1.91), Ser 441 (2.61), Ser 460 (1.81). |
Cys 437, Val 280, Trp 461, Lys 342 | Thr 459, Ser 436, Gly 439, Cys 465, Gln 438, His 279, Val 278, Leu 302, Ser 463, His 296 |
| 4 | Myricetin | −8.3 | Ser 460 (1.96), Glu 389 (2.88), His 296 (2.55). |
Cys 437, Trp 461, Glu 389 | Asp 435, Gly 472, Cys 465, Gly 464, Ser 436, Thr 459, Ser 441 |
| 5 | Ganodermanontriol | −8.1 | Gly 462 (2.77), Ser 441 (2.18). |
Trp 461 | Cys 437, Cys 465, Glu 389, Gln 438, Leu 419, Thr 341, Lys 340, Lys 342, Ser 460, His 296 |
| 6 | Nafamostat | −7.8 | Ser 436 (2.74), Asp 435 (2.35), Gly 461 (4.75). |
Asp 435, Trp 461, His 296, Cys 437, Cys 465 | Ala 466, Ser 441, Lys 342, Val 473, Gly 472, Thr 459, Ser 460, Gly 464, Gln 438, Leu 419. |
| 7 | Proanthocyanidin A2 | −7.9 | Gly 462 (2.83), Cys 465 (2.90), Ser 436 (2.71), Ser 441 (2.84), His 296 (2.62) |
Trp 461. | Ser 463, Lys 342, Asp 435, Gly 464, Cys 437, Gly 472, Val 473, Thr 459, Ser 460, Gln 438, Gly 439. |
| 8 | Baicalein | −7.7 | His 296 (2.46), Ser 460 (2.21), Ser 436 (2.15). |
Trp 461, Cys 437, Cys 465. | Gly 464, Asp 435, Gly 462, Gly 472, Val 473, Thr 459, Ser 441, Gln 438, Glu 389. |
| 9 | Jatrorrhizine | −7.5 | His 296 (2.66), Gly 439 (2.17). |
His 296, Leu 302, Pro 301, Val 275, Val 280 | His 279, Gln 438, Ser 441 |
| 10 | 3-TAPAP | −6.7 | Asn 192 (2.04), Arg 182 (2.55), Glu 289 (2.38) | Ile 242, Pro 288, Met 488 | Thr 287, Lys 191, Trp 290, Arg 489, Phe 194, Pro 354 |
| 11 | Di-isopropyl flouorophosphate | −4.2 | Gln 438 (2.48), Gly 462 (2.81) | – | His 296, Ser 441, Ser 460, Thr 459, Cys 465, Trp 461, Cys 437, Gly 464, Ser 436, Asp 435, Gly 472 |
| 12 | AEBSF | −5.5 | His 296 (2.13), Ser 436 (2.29) | Cys 465, Trp 461, Asp 435 | Ser 441, Ala 466, Gly 464, Cys 437, Gln 438, Gly 439, Thr 459, Ser 460, Gly 462, Gly 472, Val 473 |
| 13 | P-Amino benzamidine | −6.0 | Asp 440 (2.02), Gly 385 (2.91), Asp 435 (2.31) | Ala 400 | Thr 387, Ala 386, Trp 384, Gly 383, Ser 394, Asn 398, Ile 381, Gly 259, Val 434, Asn 433 |
| 14 | Ulinastatin | −5.2 | Ser 441 (2.94), His 296 (2.04) | Val 280 | Gln 438, Trp 461, Ser 460, Cys 281, Gly 439 |
| 15 | Aesculitannin B | −7.7 | Ser 441 (2.30) | Leu 419, Lys 342, Cys 465 | His 296, Ser 339, Lys 340, Gly 462, Gly 464, Ser 460, Gln 438, Thr 459, Ser 436, Cys 437, Tyr 416, Arg 470, Ser 463, Trp 461, Met 424, Thr 341 |
| 16 | Ganoderiol D | −7.4 | Ser 441 (2.26), Gly 462 (2.17) | Trp 461 | His 296, Gly 439, Gln 438, Ser 436, Thr 459, Cys 437, Ser 460, Cys 465, Lys 342, Leu 419, Thr 341, Lys 340 |
| 17 | Ecdysterone | −7.3 | Asn 192 (2.74), Glu 289 (2.36) | Phe 194 | Leu 355, Phe 357, Pro 288, Ile 242, Thr 287, Arg 182, Trp 290, Thr 356, Pro 354 |
| 18 | Magnoflorine | −6.9 | Gly 462 (2.34), Gly 464 (2.83) | His 296, Trp 461 | Ser 441, Leu 419, Ser 463, Lys 342, Ser 460 |
| 19 | Tetratriacontane | −6.1 | – | Pro 363, Ile 242, Ala 243, Pro 288, Pro 354, Phe 194, Val 246, Lys 362, Leu 248, Phe 357 | Arg 240, Cys 244, Glu 289, Asn 247 |
| 20 | Hesperetin | −7.6 | Ser 441 (2.92), Ser 436 (2.22) | Cys 437, Trp 461 | His 296, Val 280, Cys 281, Gly 439, Gln 438, Ser 460, Thr 459, Gly 472, Gly 462, Asp 435, Cys 465 |
| 21 | Fisetin | −6.9 | Arg 150 (2.70), Tyr 190 (2.76), Cys 241 (2.51) | Ile 452, Leu 151, Ala 243 | Val 246, Gly 153, Phe 156, Arg 240, Ile 242, Cys 244, Arg 147 |
| 22 | Naringenin | −6.8 | Arg 486 (2.09), Arg 489 (2.77), Arg 186 (2.05), Val 219 (2.26) | Ala 490, Arg 486, Arg 489 | Asn 218, Asp 220, Ala 216, Gly 217, Tyr 485, Ala 490 |
| 23 | Ciscapsaicin | −5.5 | Gly 462 (2.54) | Met 424, Lys 342, Trp 461, Leu 419, Cys 465 | His 296, Ser 441, Gly 439, Gln 438, Cys 437, Gly 464, Thr 341 |
| 24 | Dihydrocapsaicin | −5.8 | His 296 (2.72), Ser 460 (2.24), Gly 464 (2.13) | His 296, Leu 419, Trp 461, Lys 342 | Ser 441, Thr 341, Ser 463, Gly 462, Thr 459, Gln 438 |
| 25 | 3,4-Dichloro isocoumarin | −6.3 | Cys 148 (1.95), Val 149 (2.18) | Pro 369, Lys 223, Ile 221 | Asp 187, Arg 147, Asn 368, Gly 370 |
| 26 | APMSF | −6.2 | Val 331 (2.11), Val 298 (2.49), Asn 303 (2.33) | Val 331, Val 298 | Glu 329, Pro 305, Val 328, Lys 330, Ser 333 |