DOI: 10.5061/dryad.3xsj3txr1
title: Data from: Synthesis, antimicrobial evaluation, ADMET prediction, molecular docking and dynamics studies of pyridine and thiophene moieties containing chalcones

description: In this study, three pyridine and four thiophene containing chalcone
 derivatives were synthesized via Claisen-Schmidt condensation reaction.
 Different spectral analyses (IR, 1H NMR, HRMS) clarified the structures,
 and these proposed compounds were screened for antimicrobial activity by
 agar disk diffusion technique. Compound 1c was conspicuously active
 against most of the bacterial and fungal strains. It displayed higher
 activity against B. cereus (22.3 ± 0.6 mm), S. sonnei (43.3 ± 0.6 mm), and
 S. boydii (34.0 ± 1.0 mm) compared to the standard ceftriaxone (20.3 ± 0.6
 mm, 40.3 ± 0.6 mm, and 25.7 ± 0.6 mm, respectively). In addition, the
 exhibited inhibition zone of compound 1c against all fungal strains was
 higher than the standard amphotericin B. All the newly synthesized
 derivatives satisfied the ADME properties, and no toxicological risks were
 found. All compounds were docked against three protein receptors with the
 range of binding affinities of -6.3 to -9.6 kcal/mol. Molecular dynamics
 simulation was scrutinized further for compound 1c in three protein-ligand
 complexes where RMSD and RMSF data were below 2 Å, proposing its stability
 inside and minimal structural changes.
description: Infrared (IR) spectra of the specimens were recorded on SHIMADZU
 IRTracer-100 infrared spectrophotometer running as KBr pellets.
 <sup>1</sup>H NMR (400 MHz) spectra of the samples were
 documented from a BRUKER NMR spectrometer using
 DMSO-<em>d</em><sub>6</sub> as solvent. Chemical
 shift values (<em>d</em> values) were noted in ppm relative to
 the internal standard TMS, and coupling constant values
 (<em>J</em>) were symbolized in Hz. The spin multiplicities
 were represented in abbreviated form as s (singlet), d (doublet), t
 (triplet), q (quartet), and m (multiplet). High Resolution Mass Spectra
 were obtained using a JEOL JMS-700 MStation from the Instrumental Analysis
 Center, Kumamoto University, Kumamoto, Japan.
description: # Data from: Synthesis, antimicrobial evaluation, ADMET prediction,
 molecular docking and dynamics studies of pyridine and thiophene moieties
 containing chalcones Dataset DOI:
 [10.5061/dryad.3xsj3txr1](https://doi.org/10.5061/dryad.3xsj3txr1) ##
 Description of the data and file structure **Figure 6.** The RMSD and the
 RMSF plots for the three protein-ligand systems with respect to
 equilibrated initial structure. ### Files and variables #### File:
 Figure_6A._RMSD_of_1c-3NM8.txt **Description:** RMSD plot of **1c-3NM8**
 complex ##### Variables * Time[ns]: Time [Nanosecond] * RMSDCa: Root Mean
 Square Deviation C-alpha #### File: Figure_6B._RMSD_of_1c-2R7A.txt
 **Description:** RMSD plot of **1c-2R7A** complex ##### Variables *
 Time[ns]: Time [Nanosecond] * RMSDCa: Root Mean Square Deviation C-alpha
 #### File: Figure_6C._RMSD_of_1c-5JBO.txt **Description:** RMSD plot of
 **1c-5JBO** complex ##### Variables * Time[ns]: Time [Nanosecond] *
 RMSDCa: Root Mean Square Deviation C-alpha #### File:
 Figure_6D._RMSF_of_1c-3NM8.txt **Description:** RMSF plot of **1c-3NM8**
 complex ##### Variables * Residue: Amino acid residue * RMSF[A]: Root Mean
 Square Fluctuation [Angstrom] #### File: Figure_6E._RMSF_of_1C-2R7A.txt
 **Description:** RMSF plot of **1c-2R7A** complex ##### Variables *
 Rasidue: Amino acid residue * RMSF[A]: Root Mean Square Fluctuation
 [Angstrom] #### File: Figure_6F._RMSF_of_1c-5JBO.txt **Description:** RMSF
 plot of **1c-5JBO** complex. ##### Variables * Residue: Amino acid residue
 * RMSF[A]: Root Mean Square Fluctuation [Angstrom] ####