Synthesis and Chemoinformatics Analysis of N-Aryl-Β-Alanine
Research on Chemical Intermediates
Kazimieras Anusevicius∙ Vytautas Mickevicius∙Maryna Stasevych∙
Victor Zvarych∙ Olena Komarovska-Porokhnyavets∙Volodymyr Novikov∙
Olga Tarasova∙ Tatyana Gloriozova∙ Vladimir Poroikov
K. Anusevicius, V. Mickevicius
KaunasUniversity of Technology, Radvilėnų Pl. 19, LT-50254 Kaunas, Lithuania
M. Stasevych*, V. Zvarych, O. Komarovska-Porokhnyavets, V. Novikov
LvivPolytechnicNationalUniversity, Bandera Str. 12, 79013, Lviv, Ukraine
*Corresponding authore-mail:
O. Tarasova, T. Gloriozova, V. Poroikov
Orekhovich Institute of Biomedical Chemistry of the RussianAcademy of Medical Sciences,
Pogodinskaya Str., 10/8, 119121, Moscow, Russia
Supplement 2
Report on PASS prediction results generated by PharmaExpert
General information about the set of compounds, for which PASS predictions were obtained, and the version of PASS, with which the predictions were obtained:
Number of compounds in the set: 20
The prediction results were obtained for all compounds by PASS Online version that predicts 4169 types of biological activity.
The PASS predictionsfor Pharmacological Effects and Molecular Mechanisms (first value Pa – probability to be active; second value Pi – probability to be inactive):
1
> <ACTIVITY_PREDICTION>
31 Substructure descriptors; 0 new.
12 Possible activities.
0.763 0.001 Beta-Lysine 5.6-aminomutase inhibitor
0.739 0.005 Complement factor 1s inhibitor
0.740 0.029 Protein disulfide-isomerase inhibitor
0.719 0.027 Taurine dehydrogenase inhibitor
0.669 0.003 Ethanolamine oxidase inhibitor
0.701 0.046 DNA ligase 1 inhibitor
0.650 0.003 Maillard reaction inhibitor
0.618 0.018 Glutamine-phenylpyruvate transaminase inhibitor
0.592 0.016 Amine dehydrogenase inhibitor
0.560 0.035 Peptide agonist
0.619 0.100 Ubiquinol-cytochrome-c reductase inhibitor
0.577 0.086 Transferase inhibitor
2
> <ACTIVITY_PREDICTION>
41 Substructure descriptors; 0 new.
9 Possible activities.
0.940 0.003 DNA ligase 1 inhibitor
0.662 0.006 Epstein-Barr nuclear antigen 1 inhibitor
0.651 0.012 Complement factor 1s inhibitor
0.581 0.037 G-protein-coupled receptor kinase inhibitor
0.581 0.037 Beta-adrenergic receptor kinase inhibitor
0.539 0.008 PfA-M1 aminopeptidase inhibitor
0.556 0.031 NACHT. LRR and PYD domains-containing protein 3 inhibitor
0.524 0.004 Eukaryotic translation initiation factor 4H inhibitor
0.503 0.005 Botulin neurotoxin A light chain inhibitor
3
> <ACTIVITY_PREDICTION>
41 Substructure descriptors; 0 new.
9 Possible activities.
0.940 0.003 DNA ligase 1 inhibitor
0.651 0.012 Complement factor 1s inhibitor
0.624 0.014 NACHT. LRR and PYD domains-containing protein 3 inhibitor
0.595 0.004 Eukaryotic translation initiation factor 4H inhibitor
0.573 0.003 Botulin neurotoxin A light chain inhibitor
0.574 0.008 Epstein-Barr nuclear antigen 1 inhibitor
0.558 0.007 PfA-M1 aminopeptidase inhibitor
0.570 0.038 Beta-adrenergic receptor kinase inhibitor
0.570 0.038 G-protein-coupled receptor kinase inhibitor
4
> <ACTIVITY_PREDICTION>
41 Substructure descriptors; 0 new.
10 Possible activities.
0.958 0.002 DNA ligase 1 inhibitor
0.666 0.008 NACHT. LRR and PYD domains-containing protein 3 inhibitor
0.659 0.006 Epstein-Barr nuclear antigen 1 inhibitor
0.651 0.012 Complement factor 1s inhibitor
0.601 0.005 PfA-M1 aminopeptidase inhibitor
0.593 0.004 Eukaryotic translation initiation factor 4H inhibitor
0.600 0.045 Penicillin-binding protein ampH inhibitor
0.600 0.045 Penicillin binding protein antagonist
0.531 0.025 Centromere associated protein inhibitor
0.513 0.008 Plectin inhibitor
5
> <ACTIVITY_PREDICTION>
35 Substructure descriptors; 1 new.
6 Possible activities.
0.718 0.006 Complement factor 1s inhibitor
0.703 0.037 Protein disulfide-isomerase inhibitor
0.592 0.111 Ubiquinol-cytochrome-c reductase inhibitor
0.517 0.043 Peptide agonist
0.512 0.043 Potassium sparing diuretic
0.551 0.088 DNA ligase 1 inhibitor
6
> <ACTIVITY_PREDICTION>
35 Substructure descriptors; 0 new.
2 Possible activities.
0.716 0.006 Complement factor 1s inhibitor
0.609 0.064 Protein disulfide-isomerase inhibitor
8
> <ACTIVITY_PREDICTION>
34 Substructure descriptors; 0 new.
5 Possible activities.
0.705 0.007 Complement factor 1s inhibitor
0.613 0.004 Polyadenylate-binding protein 1 inhibitor
0.588 0.021 Analgesic
0.619 0.060 Protein disulfide-isomerase inhibitor
0.550 0.008 Transcription factor STAT1 inhibitor
9
> <ACTIVITY_PREDICTION>
37 Substructure descriptors; 0 new.
2 Possible activities.
0.673 0.010 Complement factor 1s inhibitor
0.536 0.003 Nonstructural protein 1 (Influenza A) inhibitor
12
> <ACTIVITY_PREDICTION>
37 Substructure descriptors; 0 new.
2 Possible activities.
0,692 0,008 Complement factor 1s inhibitor
0,527 0,036 Potassium sparing diuretic
13
> <ACTIVITY_PREDICTION>
37 Substructure descriptors; 0 new.
1 Possible activities.
0.680 0.009 Complement factor 1s inhibitor
14
> <ACTIVITY_PREDICTION>
30 Substructure descriptors; 0 new.
17 Possible activities.
0.813 0.011 Taurine dehydrogenase inhibitor
0.771 0.001 Beta-Lysine 5.6-aminomutase inhibitor
0.717 0.006 Complement factor 1s inhibitor
0.676 0.003 Ethanolamine oxidase inhibitor
0.659 0.014 Glutamine-phenylpyruvate transaminase inhibitor
0.654 0.011 Amine dehydrogenase inhibitor
0.645 0.003 Maillard reaction inhibitor
0.675 0.043 Protein disulfide-isomerase inhibitor
0.577 0.029 Phosphatidylserine decarboxylase inhibitor
0.562 0.030 Manganese peroxidase inhibitor
0.541 0.014 Phosphopantothenoylcysteine decarboxylase inhibitor
0.549 0.037 Peptide agonist
0.506 0.005 Trimethylamine dehydrogenase inhibitor
0.577 0.086 Transferase inhibitor
0.554 0.065 Fusarinine-C ornithinesterase inhibitor
0.519 0.032 Aspartate-phenylpyruvate transaminase inhibitor
0.522 0.057 NADPH-cytochrome-c2 reductase inhibitor
15
> <ACTIVITY_PREDICTION>
40 Substructure descriptors; 0 new.
3 Possible activities.
0.929 0.004 DNA ligase 1 inhibitor
0.624 0.015 Complement factor 1s inhibitor
0.591 0.008 Epstein-Barr nuclear antigen 1 inhibitor
16
> <ACTIVITY_PREDICTION>
40 Substructure descriptors; 0 new.
6 Possible activities.
0.929 0.004 DNA ligase 1 inhibitor
0.624 0.015 Complement factor 1s inhibitor
0.598 0.019 NACHT. LRR and PYD domains-containing protein 3 inhibitor
0.572 0.004 Eukaryotic translation initiation factor 4H inhibitor
0.506 0.011 Epstein-Barr nuclear antigen 1 inhibitor
0.504 0.010 PfA-M1 aminopeptidase inhibitor
17
> <ACTIVITY_PREDICTION>
40 Substructure descriptors; 0 new.
10 Possible activities.
0.953 0.003 DNA ligase 1 inhibitor
0.641 0.011 NACHT. LRR and PYD domains-containing protein 3 inhibitor
0.624 0.015 Complement factor 1s inhibitor
0.627 0.020 HIV rev inhibitor
0.638 0.040 Penicillin binding protein antagonist
0.638 0.040 Penicillin-binding protein ampH inhibitor
0.588 0.008 Epstein-Barr nuclear antigen 1 inhibitor
0.569 0.004 Eukaryotic translation initiation factor 4H inhibitor
0.578 0.018 Centromere associated protein inhibitor
0.557 0.007 PfA-M1 aminopeptidase inhibitor
18
> <ACTIVITY_PREDICTION>
34 Substructure descriptors; 1 new.
5 Possible activities.
0.695 0.008 Complement factor 1s inhibitor
0.637 0.054 Protein disulfide-isomerase inhibitor
0.623 0.050 Taurine dehydrogenase inhibitor
0.511 0.044 Potassium sparing diuretic
0.505 0.046 Peptide agonist
19
> <ACTIVITY_PREDICTION>
33 Substructure descriptors; 0 new.
2 Possible activities.
0.696 0.008 Complement factor 1s inhibitor
0.550 0.088 Protein disulfide-isomerase inhibitor
20
> <ACTIVITY_PREDICTION>
33 Substructure descriptors; 0 new.
5 Possible activities.
0.680 0.009 Complement factor 1s inhibitor
0.573 0.005 Polyadenylate-binding protein 1 inhibitor
0.569 0.006 Transcription factor STAT1 inhibitor
0.540 0.029 Analgesic
0.556 0.085 Protein disulfide-isomerase inhibitor
21
> <ACTIVITY_PREDICTION>
36 Substructure descriptors; 0 new.
2 Possible activities.
0,646 0,013 Complement factor 1s inhibitor
0,544 0,003 Nonstructural protein 1 (Influenza A) inhibitor
22
> <ACTIVITY_PREDICTION>
35 Substructure descriptors; 0 new.
2 Possible activities.
0.680 0.009 Complement factor 1s inhibitor
0.527 0.035 Potassium sparing diuretic
23
> <ACTIVITY_PREDICTION>
35 Substructure descriptors; 0 new.
1 Possible activities.
0.668 0.010 Complement factor 1s inhibitor
The set does not include structures with the selected number of new descriptors.
For the particular set of molecules under prediction the statistics of different biological activities is calculated. Here the statistics is arranged descending order of number of compounds for activities that are predicted with Pa>0.5.
No / Pa>50% / Types of Activity1 / 20 / Complement factor 1s inhibitor
2 / 8 / DNA ligase 1 inhibitor
3 / 8 / Protein disulfide-isomerase inhibitor
4 / 6 / Epstein-Barr nuclear antigen 1 inhibitor
5 / 6 / NACHT, LRR and PYD domains-containing protein 3 inhibitor
6 / 5 / PfA-M1 aminopeptidase inhibitor
7 / 5 / Eukaryotic translation initiation factor 4H inhibitor
8 / 4 / Potassium sparing diuretic
9 / 4 / Peptide agonist
10 / 3 / Taurine dehydrogenase inhibitor
11 / 3 / Ubiquinol-cytochrome-c reductase inhibitor
12 / 2 / Nonstructural protein 1 (Influenza A) inhibitor
13 / 2 / Transferase inhibitor
14 / 2 / Analgesic
15 / 2 / Ethanolamine oxidase inhibitor
16 / 2 / Glutamine-phenylpyruvate transaminase inhibitor
17 / 2 / Maillard reaction inhibitor
18 / 2 / Penicillin binding protein antagonist
19 / 2 / Penicillin-binding protein ampH inhibitor
20 / 2 / G-protein-coupled receptor kinase inhibitor
21 / 2 / Beta-adrenergic receptor kinase inhibitor
22 / 2 / Polyadenylate-binding protein 1 inhibitor
23 / 2 / Amine dehydrogenase inhibitor
24 / 2 / Beta-Lysine 5,6-aminomutase inhibitor
25 / 2 / Centromere associated protein inhibitor
26 / 2 / Transcription factor STAT1 inhibitor
27 / 2 / Botulin neurotoxin A light chain inhibitor
28 / 1 / Manganese peroxidase inhibitor
29 / 1 / Trimethylamine dehydrogenase inhibitor
30 / 1 / HIV rev inhibitor
31 / 1 / Phosphatidylserine decarboxylase inhibitor
32 / 1 / Fusarinine-C ornithinesterase inhibitor
33 / 1 / Transferase stimulant
34 / 1 / Plectin inhibitor
35 / 1 / NADPH-cytochrome-c2 reductase inhibitor
36 / 1 / Phosphopantothenoylcysteine decarboxylase inhibitor
37 / 1 / Aspartate-phenylpyruvate transaminase inhibitor
38 / 0 / Spermidine dehydrogenase inhibitor
39 / 0 / Neuropeptide Y2 antagonist
40 / 0 / Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase inhibitor