Table 4 The values of Fukui functions f⁻(r), f⁺(r), and f⁰ (r)) and dual descriptors (∆f(r)) for active sites on the potent 8c ligand

0.2497

0.1986

0.2524

0.0028

0.0510

0.0269

0.0483

− 0.1935

− 0.2946

− 0.1769

0.0166

0.1011

0.0588

0.0844

− 0.1941

− 0.2842

− 0.1864

0.0077

0.0901

0.0489

0.0824

− 0.1487

− 0.1849

− 0.1450

0.0036

0.0362

0.0199

0.0326

− 0.1598

− 0.2139

− 0.1365

0.0233

0.0541

0.0387

0.0308

0.0130

0.0140

0.0360

0.0230

− 0.0009

0.0110

− 0.0239

0.0820

0.0612

0.0868

0.0048

0.0209

0.0128

0.0160

− 0.0861

− 0.0946

− 0.0528

0.0333

0.0085

0.0209

− 0.0248

0.2080

0.2045

0.2268

0.0188

0.0035

0.0111

− 0.0153

− 0.2963

− 0.3128

− 0.2550

0.0413

0.0165

0.0289

− 0.0249

− 0.0819

− 0.0842

− 0.0224

0.0596

0.0023

0.0309

− 0.0573

− 0.0462

− 0.0502

− 0.0046

− 0.0415

0.0040

0.0228

− 0.0375

0.0447

0.0487

0.1009

0.0562

− 0.0040

0.0261

− 0.0602

− 0.0544

− 0.0572

− 0.0067

0.0477

0.0028

0.0252

− 0.0449

− 0.0568

− 0.0563

− 0.0098

0.0470

− 0.0005

0.0232

− 0.0475

− 0.0437

− 0.0495

− 0.0019

0.0419

0.0058

0.0238

− 0.0361

− 0.0024

− 0.0101

0.0721

0.0745

0.0077

0.0411

− 0.0668

− 0.0817

− 0.0845

− 0.0608

0.0209

0.0027

0.0118

− 0.0181

− 0.0131

− 0.0282

− 0.0091

0.0040

0.0151

0.0096

0.0111

− 0.0202

− 0.0923

− 0.0202

0.0001

0.0721

0.0361

0.0720

0.0654

0.0476

0.0718

0.0065

0.0178

0.0121

0.0113

0.0960

0.0314

0.1019

0.0058

0.0647

0.0352

0.0588

0.0334

− 0.0084

0.0451

0.0117

0.0417

0.0267

0.0300

− 0.0211

− 0.0748

− 0.0098

0.0113

0.0537

0.0325

0.0424

− 0.0159

− 0.0420

− 0.0033

0.0126

0.0261

0.0193

0.0134

0.0762

0.0596

0.1224

0.0462

0.0166

0.0314

− 0.0296

0.0933

0.0477

0.1498

0.0565

0.0456

0.0511

− 0.0109

− 0.1283

− 0.1555

− 0.1053

0.0230

0.0272

0.0251

0.0042

− 0.1300

− 0.1474

− 0.1137

0.0163

0.0174

0.0169

0.0011