| Id |
Subject |
Object |
Predicate |
Lexical cue |
| T206 |
0-208 |
Sentence |
denotes |
In addition to the above investigations, a molecular docking study was performed to estimate the binding affinity and their binding pose of the ligand molecules at the binding site of the SARS-CoV-2 RBD Spro. |
| T207 |
209-320 |
Sentence |
denotes |
From the study, it is observed that Piperine has the highest interaction affinity among the screened compounds. |
| T208 |
321-570 |
Sentence |
denotes |
The docked poses of the four ligand molecules (Piperine, Capsaicin, Gingerol and Terpinen-4-ol) along with their 2D interaction diagram having the highest binding affinity, among the selected molecules, are presented in descending order in Figure 3. |
| T209 |
571-818 |
Sentence |
denotes |
From Table 1, it is observed that these four molecules follow the trend for their binding affinity with Piperine (−6.4 kcal/mol) at the highest, then Capsaicin, Ginerol and Terpinen-4-ol (all having −5.5 kcal/mol) among all the selected molecules. |
| T210 |
819-934 |
Sentence |
denotes |
From Figure 3(a), it is observed that Piperine is associated with hydrogen bond interaction with GLY164 and GLY170. |
| T211 |
935-1056 |
Sentence |
denotes |
TYR173 (TYR505) and SER162 (SER494) are involved with pi–pi T-shaped and carbon-hydrogen bond interactions, respectively. |
| T212 |
1057-1225 |
Sentence |
denotes |
The binding process is also governed by van der Waals interactions with the residues ARG71, TYR121 (TYR453), TYR163 (TYR495) and ASN169 (ASN501) of SARS-CoV-2 RBD Spro. |
| T213 |
1226-1403 |
Sentence |
denotes |
Hence, the interaction of Piperine with SARS-CoV-2 RBD Spro is stabilized by covalent hydrogen bonding, pi–pi T-shaped and van der Waals interactions with a good affinity score. |
| T214 |
1404-1582 |
Sentence |
denotes |
Capsaicin interacts with the residues GLY164 and TYR173 (TYR505) through pi-Donor hydrogen bond and pi–pi T-shaped interactions with the benzene ring, respectively (Figure 3(b)). |
| T215 |
1583-1769 |
Sentence |
denotes |
The residues ARG71 (ARG403), ASP73, GLU74, GLN77, LYS85, TYR121 (TYR453), SER162 (SER494), TYR163 (TYR495) and ASN169 (ASN501) are involved with van der Waals interaction with Capsaicin. |
