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. 2023 Jan 19;9(1):e12855. doi: 10.1016/j.heliyon.2023.e12855

Table 2.

GC–MS identified phytochemicals in the ethyl acetate extract of Senna tora (L.) Roxb. leaves. The phytochemical functionalities and their corresponding probable biological activities (PBAs) were predicted using the PASS program.

Peak No Retention time Area % Structure, name and formula of the compound Nature of compound Compound CID In silico PBA Pa > 0,3
 In vitro and/or in vivo biological activity
Pa Pi
1 3.620 2.17 Image 1 Cyclic amino acid 849 AI 0, 357 0, 038 Antibacterial [38] and inhibitor against EAC tumor cells [39]
ABO 0,380 0, 003
2 3.674 0.52 Image 2 Organosilicon 10914 – – – Antimicrobial & antioxidant [40] and antidiabetic [41]
3 3.741 0.70 Image 3 Diol/dihydric alcohol 250594 A 0, 426 0, 083 No activity reported
AI 0, 409 0, 020
AO 0, 329 0, 044
4 3.815 2.11 Image 4 Phenol 79310 A 0, 345 0, 126 Antibacterial [42] and neuroprotective [43]
AI 0, 573 0, 004
AO 0, 375 0, 017
5 3.905 4.82 Image 5 Aldehyde 10351 – – – Nrf2-keap1 pathway activator in skin cells [44]
6 3.951 0.67 Image 6 Ketone 70258 A 0, 367 0, 026 Photosynthesis inhibitor [45] and anticancer (breast) [46]
AI 0, 461 0, 011
AO 0, 420 0, 008
7 3.998 0.51 Image 7 Esters 91698641 A 0, 400 0, 095 No activity reported
AI 0, 321 0, 056
AO 0, 470 0, 005
8 4.040 1.97 Image 8 Silyl ether 22967275 – – – No activity reported
9 4.075 0.88 Image 9 Unsaturated aldehyde 5283345 A 0, 391 0, 101 Antifungal [47] and antioxidant [48]
AI 0, 427 0, 017
AB 0, 334 0, 048
10 4.195 1.20 Image 10 Silyl ether 518982 A 0, 391 0, 101 No activity reported
AI 0, 427 0, 017
AB 0, 334 0, 048
11 4.275 0.68 Image 11 Aromatic hydrocarbon 7237 A 0, 375 0, 109 Antibacterial [49]
AI 0, 459 0, 011
12 4.490 0.72 Image 12 Polyunsaturated hydrocarbon 637866 A 0, 315 0, 147 No activity reported
AI 0, 519 0, 006
AO 0, 399 0, 010
13 4.685 0.75 Image 13 Heterocyclic organic compound 10341 A 0, 434 0, 079 Antioxidant, anti-inflammatory, analgesic, antibacterial anticancer, anticonvulsant, antifungal, antiulcer and anti-TB [50]
AI 0, 359 0, 036
AO 0, 326 0, 047
AB 0, 414 0, 027
14 4.805 0.57 Image 14 Monoterpene 99038 AO 0, 331 0, 042 Antifungal [51]
AB 0, 398 0, 030
15 5.150 1.33 Image 15 Ester 91740684 AI 0, 344 0, 043 Protects human cells against oxidative damage and cancer [52]
16 5.215 1.15 Image 16 Aromatic compound 565150 – – – No activity reported
17 5.306 2.76 Image 17 Aldehyde 12097 AI 0, 306 0, 066 Antioxidant [53]
AB 0, 417 0, 026
18 5.360 1.25 Image 18 Organic
Peroxide		 141085 AI 0, 437 0, 015 No activity reported
AO 0, 345 0, 032
19 5.441 2.44 Image 19 Alkaloids 69322 – – – Acetylcholinesterase inhibitor [54] and antifungal [55]
20 5.485 3.49 Image 20 Organosilicon 11169 AI 0, 342 0, 044 Estrogenic [56]
21 5.590 0.97 Image 21 Esters 137020 A 0, 765 0, 009 No activity reported
AO 0, 355 0, 025
AB 0, 427 0, 025
22 5.622 1.03 Image 22 Esters 91737497 A 0, 515 0, 053 No activity reported
AI 0, 343 0, 044
23 5.650 0.99 Image 23 Alcoholic compound 542357 AI 0, 377 0, 030 No activity reported
AO 0, 407 0, 009
24 5.725 1.39 Image 24 Bromine compound 98219 AI 0, 402 0, 022 Antimicrobial [57]
25 5.755 0.58 Image 25 Vitamin-C 54685836 AOx 0, 381 0, 014 No activity reported
AB 0, 381 0, 035
26 6.073 0.80 Image 26 Haloalkane 33574 AI 0, 425 0, 017 No activity reported
AB 0, 327 0, 050
27 6.109 1.94 Image 27 Organosilicon 91738767 AI 0, 320 0, 057 No activity reported
28 6.166 2.78 Image 28 Aromatic alcohol/Pehnol 244 A 0, 414 0, 089 Analgesic [58], antioxidant and antibacterial [59]
AI 0, 532 0, 005
AO 0, 363 0, 021
29 6.282 1.47 Image 29 Aryl thioethers (organosulfur) 526618 – – – No activity reported
30 6.340 0.50 Image 30 Ester 607122 AB 0, 346 0, 044 No activity reported
31 6.570 0.53 Image 31 Fatty aldehyde 5364438 AI 0, 427 0, 017 Mosquito larvicidal [60]
AB 0, 400 0, 030
32 6.76 1.13 Image 32 Amidine base/Alkaloids 76349 A 0, 515 0, 052 No activity reported
33 6.81 3.6 Image 33 Carboxamide (Amide) 565668 – – – No activity reported
34 6.9 3.35 Image 34 Ester 31276 A 0, 602 0, 031 No activity reported
AI 0, 323 0, 055
AO 0, 354 0, 026
35 7.075 0.49 Image 35 Aromatic alcohol/Phenol 559104 A 0, 415 0, 053 No activity reported
AI 0, 570 0, 004
AO 0, 305 0, 072
36 7.105 0.63 Image 36 Unsaturated heterocyclic ketone 699486 A 0, 875 0, 005 No activity reported
AI 0, 410 0, 020
AO 0, 450 0, 005
AB 0, 353 0, 042
37 8.025 3.65 Image 37 Aromatic alcohol/Phenol 6054 AO 0,450 0,005 Antioxidant [61], antifungal [62] and anti-inflammatory [63]
AI 0,410 0,020
A 0,305 0,156
38 7.218 2.26 Image 38 Organosilicon 10913 AI 0, 342 0, 044 No activity reported
39 7.946 2.10 Image 39 Silicon compound 6453921 AI 0, 342 0, 044 Antioxidant and antimicrobial [64]
40 8.025 3.65 Image 40 Ester 91693497 A 0, 531 0, 048 No activity reported
AI 0, 311 0, 062
AO 0,372 0, 018
41 8.185 3.90 Image 41 Heterocyclic
Compound		 10329 A 0, 521 0, 051 Antileishmanial [65]
AI 0, 353 0, 039
AO 0, 359 0, 023
42 8.248 4.03 Image 42 Aromatic aldehyde 237332 AI 0, 328 0, 052 Anti-sickling [66], antioxidant and antiproliferative [67]
AB 0, 407 0, 028
43 8.793 3.58 Image 43 Phenol 5054 AOx 0, 486 0, 007 Antioxidative [68] and anticancer [69]
A 0, 496 0, 058
AI 0, 537 0, 005
AO 0, 369 0, 019
AB 0, 310 0, 057
44 8.958 1.03 Image 44 Organosilicon 6329089 – – – No activity reported
45 9.008 0.88 Image 45 Organosilicon 10911 AI 0, 342 0, 044 No activity reported
46 9.287 0.52 Image 46 Oxo alcohol 24847 A 0, 543 0, 045 No activity reported
AI 0, 440 0, 014
AO 0, 356 0, 025
47 10.059 1.44 Image 47 Long chain alkane 12389 A 0, 424 0, 084 Antibacterial and antifungal [70]
AI 0, 585 0, 004
AO 0, 378 0, 015
48 11.075 0.48 Image 48 Aromatic alcohol/Phenol 70825 AOx 0, 469 0, 008 Antifungal [71]
A 0, 610 0, 029
AI 0, 449 0, 013
AO 0, 313 0, 061
49 11.075 0.52 Image 49 Hydrocarbon 12391 A 0, 424 0, 084 No activity reported
AI 0, 585 0, 004
AO 0, 378 0, 015
50 14.898 4.17 Image 50 Terpenoid 10446 AB 0, 363 0, 040 Antimicrobial and antioxidant [72]
51 15.241 1.46 Image 51 Diterpene 5366244 A 0, 458 0, 070 Anticarcinogenic and antitumor [73], antimicrobial, anti-inflammatory, anticancer and antiartrhitis [74] and antinociceptive and antioxidant [75]
AI 0, 305 0, 067
AB 0, 417 0, 026
52 15.529 2.05 Image 52 Diterpene 5280435 AOx 0, 475 0, 008 Antinociceptive and antioxidant [75]
A 0, 458 0, 070
AI 0, 305 0, 067
AB 0, 417 0, 026
53 16.184 7.28 Image 53 Fatty acid methyl ester 8181 A 0, 510 0, 054 Anti-inflammatory [76]
AI 0, 758 0, 002
AO 0, 441 0, 005
54 18.905 0.48 Image 54 Ester 534619 A 0, 330 0, 135 No activity reported
AI 0, 380 0, 029
AO 0, 446 0, 005
55 19.008 1.88 Image 55 Omega 3 fatty acid 5364473 A 0, 728 0, 013 No activity reported
AI 0, 681 0, 003
AO 0, 407 0, 009
AB 0, 302 0, 059
56 19.435 1.34 Image 56 Fatty acid ester 8201 A 0, 510 0, 054 Antibacterial, antioxidant and antitumor [77] and anticancer [78]
AI 0, 758 0, 002
AO 0, 441 0, 005
57 33.568 1.34 Image 57 Steroid 6432445 A 0, 546 0, 044 Antifungal [79]
AO 0, 402 0, 010
58 34.901 0.65 Image 58 Synthetic form of vitamin E 2116 AOx 0, 967 0, 002 Anticancer [80], anti-inflammatory, antioxidant, antimicrobial, radical scavenging and antispasmodic [81]
A 0, 814 0, 006
AO 0, 587 0, 003
59 37.218 0.58 Image 59 Carotene 5366411 AOx 0, 456 0, 008 Antioxidant, antiasthma, anticancer, immune enhancement, arthrosclerosis and gingivitis prevention [82]
A 0, 561 0, 040
AI 0, 378 0, 029
AB 0, 336 0, 047

Compound's probable biological activity (PBA) was determined in the aspect of only antioxidant, anti-inflammatory, and antibacterial activity and Pa>0.3. Here, AOx = Antioxidant, A = Anti-inflammatory, AI = Anti-inflammatory intestinal, AO = Anti-inflammatory ophthalmic, AB = Anti-bacterial, ABO = Antibacterial ophthalmic.