Investigating the binding of organic charge transfer co-crystals to human serum albumin by experimental and theoretical methods: spectroscopy, molecular docking and DFT/TD-DFT studies
Khan, Ishaat M.; Khan, Arshi; Shakya, Sonam; Osama, Mohammad; Islam, Maidul; Naaz, Farha; Ahmad, Musheer; New Journal of Chemistry 48 (2024) 2527–2546; doi:10.1039/D3NJ05194C

data_7062932
_publ_section_title
;
 Investigating the binding of organic charge transfer co-crystals to human
 serum albumin by experimental and theoretical methods: spectroscopy,
 molecular docking and DFT/TD-DFT studies
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2527
_journal_page_last               2546
_journal_paper_doi               10.1039/D3NJ05194C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C5 H O4, C5 H9 N2'
_chemical_formula_sum            'C10 H10 N2 O4'
_chemical_formula_weight         222.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-03-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-21 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.892(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.95870(10)
_cell_length_b                   12.6054(3)
_cell_length_c                   16.0639(3)
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3040
_cell_measurement_theta_min      2.0560
_cell_volume                     996.84(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9571
_diffrn_measured_fraction_theta_max 0.9571
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -51.00   3.00   0.50   10.51    --   10.70 -19.00   0.00  108
  2  \w    -21.00  24.00   0.50   10.51    --  -11.09 -99.00  60.00   90
  3  \w    -23.00  47.00   0.50   10.51    --   10.70-100.00 153.00  140
  4  \w    -23.00  24.00   0.50   10.51    --  -11.09 -99.00 -60.00   94
  5  \w     26.00  59.00   0.50   10.51    --   10.70-125.00-120.00   66
  6  \w    -56.00  21.00   0.50   10.51    --   10.70 -37.00-150.00  154
  7  \w    -58.00  38.00   0.50   10.51    --   10.70 -77.00-120.00  192
  8  \w    -62.00   5.00   0.50   10.51    --   10.70 -19.00  30.00  134
  9  \w    -23.00  25.00   0.50   10.51    --  -11.09-100.00 153.00   96
 10  \w     12.00  61.00   0.50   10.51    --   10.70-125.00 150.00   98
 11  \w    -62.00   5.00   0.50   10.51    --   10.70 -19.00 -60.00  134
 12  \w    -62.00   5.00   0.50   10.51    --   10.70 -19.00-120.00  134
 13  \w    -62.00  -2.00   0.50   10.51    --   10.70 -19.00 -90.00  120
 14  \w    -47.00   1.00   0.50   10.51    --  -11.09 100.00-101.00   96
 15  \w    -62.00   5.00   0.50   10.51    --   10.70 -19.00 150.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0262592000
_diffrn_orient_matrix_UB_12      -0.0482114000
_diffrn_orient_matrix_UB_13      0.0222743000
_diffrn_orient_matrix_UB_21      -0.1176775000
_diffrn_orient_matrix_UB_22      -0.0227951000
_diffrn_orient_matrix_UB_23      -0.0224955000
_diffrn_orient_matrix_UB_31      0.0788033000
_diffrn_orient_matrix_UB_32      -0.0179686000
_diffrn_orient_matrix_UB_33      -0.0312542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14895
_diffrn_reflns_theta_full        27.4137
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.06
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4805
_exptl_crystal_description       block
_exptl_crystal_F_000             464.2896
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.4607
_refine_diff_density_min         -0.3407
_refine_diff_density_rms         0.0569
_refine_ls_d_res_high            0.7718
_refine_ls_d_res_low             9.8892
_refine_ls_goodness_of_fit_ref   1.0524
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    17
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0524
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+0.4256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                1843
_reflns_number_total             2187
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3nj05194c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7062932.cif.'
_cod_database_code               7062932
_chemical_oxdiff_formula         'C40 H44 N8 O16 '
_diffrn_oxdiff_digest_frames
;
01dfc7009abd09fa18b42ac382da95b7e70047043bb
;
_diffrn_oxdiff_digest_hkl
;
01f9370757e479dd403000477b6ca4175e40bb
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C8(H8), C1(H1a), C2(H2a)
2.c Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.925
_oxdiff_exptl_absorpt_empirical_full_min 0.538