SUPPLEMENTARY DATA

Molecular modeling and quantitative structure-activity relationship studies of anatoxin-a and epibatidine derivatives with an affinity to rodent nAChR receptors

aEduardo Borges de Melo[*], bSidnei Moura e Silva, cFávero Reisdorfer Paula

aTheoretical Medicinal and Environmental Chemistry Laboratory (LQMAT). Department of Pharmacy, Western Paraná State University (Unioeste), 2069 Universitária St., 85819110, Cascavel, State of Paraná, Brazil

bBiotechnology Institute. University of Caxias do Sul (UCS), 1130 Francisco Getulio Vargas St., 95070570, Caxias do Sul, RS, Brazil

cCourse of Pharmacy. Federal University of Pampa (UNIPAMPA), BR472, KM592, P.O. Box 118, 97500970, Uruguaiana, RS, Brazil

Table S1. Values of the selected descriptors, experimental activity, and predicted values in the LOO cross-validation

Compound / SPAM / MATS5i / RDF060m / RNCG / MATS4i / JGI7 / RDF030u / pKi obs.a / pKi pred.b
I / 0.398 / −0.016 / 0.369 / 0.212 / −0.166 / 0.000 / 16.773 / 8.450 / 8.260
II / 0.385 / 0.032 / 0.383 / 0.158 / −0.125 / 0.000 / 20.012 / 7.560 / 6.985
III / 0.371 / −0.047 / 1.353 / 0.244 / −0.169 / 0.000 / 15.506 / 7.430 / 7.817
IVc / 0.373 / −0.047 / 0.220 / 0.191 / −0.089 / 0.000 / 11.821 / 6.040 / −
V / 0.385 / −0.055 / 0.275 / 0.166 / −0.170 / 0.000 / 15.175 / 5.580 / 5.444
VI / 0.381 / −0.035 / 0.356 / 0.169 / −0.154 / 0.000 / 14.024 / 6.180 / 5.153
VII / 0.387 / −0.035 / 0.691 / 0.168 / −0.154 / 0.000 / 15.240 / 5.330 / 6.178
VIIIc / 0.358 / −0.072 / 0.095 / 0.192 / −0.114 / 0.000 / 13.483 / 4.600 / −
IX / 0.359 / −0.010 / 0.956 / 0.147 / −0.131 / 0.000 / 13.890 / 3.820 / 4.475
X / 0.386 / −0.034 / 4.650 / 0.133 / −0.063 / 0.007 / 19.118 / 7.440 / 8.041
XI / 0.404 / −0.053 / 2.197 / 0.226 / −0.132 / 0.027 / 14.169 / 7.380 / 6.830
XII / 0.448 / −0.046 / 0.989 / 0.177 / −0.131 / 0.027 / 11.622 / 5.740 / 7.882
XIII / 0.387 / −0.039 / 1.621 / 0.165 / −0.230 / 0.000 / 17.457 / 5.580 / 6.365
XIV / 0.375 / −0.189 / 1.320 / 0.118 / −0.136 / 0.000 / 17.847 / 4.920 / 3.571
XV / 0.366 / −0.050 / 1.463 / 0.157 / −0.198 / 0.000 / 21.275 / 5.690 / 5.872
XVI / 0.419 / −0.109 / 2.834 / 0.143 / −0.106 / 0.000 / 15.090 / 8.120 / 7.837
XVII / 0.388 / −0.105 / 1.898 / 0.132 / −0.176 / 0.000 / 16.875 / 5.440 / 5.199
XVIII / 0.442 / 0.017 / 6.124 / 0.199 / −0.035 / 0.022 / 8.365 / 10.670 / 9.925
XIX / 0.408 / 0.026 / 3.908 / 0.248 / −0.130 / 0.016 / 12.100 / 9.660 / 9.347
XX / 0.410 / 0.026 / 6.007 / 0.172 / −0.130 / 0.016 / 12.450 / 8.350 / 8.013
XXI / 0.413 / 0.014 / 0.956 / 0.173 / −0.125 / 0.009 / 12.146 / 5.810 / 6.992
XXIIc / 0.415 / −0.034 / 1.195 / 0.205 / −0.029 / 0.009 / 11.722 / 9.360 / −
XXIII / 0.391 / −0.099 / 1.410 / 0.172 / −0.129 / 0.009 / 12.765 / 4.960 / 5.335
XXIV / 0.416 / −0.012 / 4.163 / 0.175 / −0.071 / 0.009 / 12.632 / 8.580 / 8.936
XXV / 0.417 / 0.038 / 2.510 / 0.169 / −0.153 / 0.009 / 12.710 / 8.610 / 7.149
XXVIc / 0.418 / −0.005 / 1.590 / 0.177 / −0.114 / 0.009 / 11.802 / 7.230 / −
XXVII / 0.360 / −0.016 / 7.954 / 0.139 / −0.076 / 0.006 / 16.126 / 6.630 / 7.811
XXVIIIc / 0.414 / 0.079 / 1.259 / 0.139 / −0.106 / 0.005 / 14.018 / 8.350 / −
XXIX / 0.431 / 0.050 / 2.001 / 0.134 / −0.099 / 0.013 / 12.951 / 7.660 / 7.129

a) Experimental activity; b) predicted in the LOO cross-validation; c) test set.

[*]Corresponding author Dr. Eduardo Borges de Melo, e-mail: .