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. 2021 Jun 28;1245:130968. doi: 10.1016/j.molstruc.2021.130968

Table 1.

CID PubChem identifiers, trivial names (in brackets), docking scores in kcal/mol, recognized pharmacological functions and molecular structures [74] of five compounds with highest binding affinities towards 3CLpro/PLpro structures. Molecular structures are downloaded from the PubChem database [26,27]. For an extended version of this table see Table S1.

№ 6WQF (3CLpro) 6LU7 (3CLpro) 6WZU (PLpro) 7CMD (PLpro)
1 5281040 (Montelukast) 3191 (Ebastine) 16923 (Solumedrol) 121893 (Protoporphyrinogen IX)
-14.75 -14.11 -10.89 -11.58
Anti-inflammatory and bronchodilating activity Anti-inflammatory activity Anti-inflammatory and immunosuppressive activity –
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2 53472683 (Vazegepant/zavegepant) 53472683 (Vazegepant/zavegepant) 73425380 (TAK-599) 9548902 (Taurocheno-
deoxycholate(1-))
-14.57 -13.80 -10.69 -11.24
Anti-migraine activity Anti-migraine activity Anti-MRSA activity Human metabolite
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3 6918155 (Ciclesonide) 154573806 (GRL-024–20) 25245769 (Biliverdine(2-)) 60947 (Tirofiban)
-14.39 -13.58 -10.67 -10.97
Anti-inflammatory and anitiviral activity - [a] Human metabolite Anti-coagulant activity
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4 5459840 (20-Hydroxyecdysone) 5281040 (Montelukast) 135483998 (5-Methyltetrahydrofolate) 5362119 (Lisinopril)
-14.07 -12.83 -10.66 -10.90
Protective role in the cardiovascular system Anti-inflammatory and bronchodilating activity Anti-neoplastic and antidepressant activity ACE inhibitor with anti-hypertensive activity
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5 154573806 (GRL-024–20) 46700782 (Razuprotafib) 122146 (-[b]) 72734520 (Avitinib)
-14.05 -12.83 -10.61 -10.77
- [a] Potential vasculature stabilizing activity - [a] Tyrosine kinase inhibitor
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(a) No pharmacological functions have been reported.

(b) Compound does not have a trivial name.