MgO and 5% Zn-doped MgO nanoparticles were synthesized by applying the solgel method. Characterization techniques like XRD, FTIR, SEM and EDS were employed to characterize the synthesized materials. ...These characterization techniques contributed to determining the structural, spectroscopic, morphological, chemical and elemental parameters of the synthesized materials. From the XRD images of the materials, the average crystallite size was calculated and found to be 16 nm for MgO and 17.4 nm for 5% Zn-doped MgO. By analyzing the SEM images of the MgO and 5% Zn-doped MgO, it was seen that both materials have the spherical kind of morphology. The surface morphology of the materials also evinces that there are a number of pores available at the surface of the materials which is good in the aspect of gas sensing. Further, LPG sensing of both the synthesized materials was performed and different important parameters of LPG sensing were determined such as sensitivity, response time, recovery time, stability and reproducibility. By scrutinizing the LPG sensing results of both the materials, it was noticed that the 5% Zn-doped MgO nanoparticles might be an effective and competent sensing material to develop an LPG sensor.
Determination of electrophilic and nucleophilic sites of a molecule is the primary task to find the active sites of the lead molecule. In the present study, the active sites of busulfan have been ...predicted by molecular electrostatic potential surface and Fukui function analysis with the help of dispersion corrected density functional theory. Similarly, the identification of active binding sites of the proteins against lead compound plays a vital role in the field of drug discovery. Rigid and flexible molecular docking approaches are used for this purpose. For rigid docking, Hex 8.0.0 software employing fast Fourier transform (FFT) algorithm has been used. The partial flexible blind docking simulations have been performed with AutoDock 4.2 software; where a Lamarckian genetic algorithm is employed. The results showed that the most electrophilic atoms of busulfan bind with the targets. It is clear from the docking studies that busulfan has inhibition capability toward the targets 12CA and 1BZM.
Graphical Abstract
Docking of ligand and protein
5% Ru-doped MgO and PANI/MgO–Ru nanocomposite were successfully synthesized using sol–gel and in situ polymerization methods, respectively. Several characterization techniques were employed to ...analyze the structural, spectroscopic, topographical, elemental, and chemical properties of the synthesized materials using different characterization techniques. With the help of XRD patterns, the estimated crystallite sizes for 5% Ru-doped MgO nanoparticles and PANI/MgO–Ru nanocomposite were calculated to be 20 and 11 nm, respectively. By examining the SEM results, it was observed that all the materials possess a nearly spherical surface morphology. The availability of pores was also found at the surface of the materials which evinces that the synthesized materials can perform well in the context of gas sensing. The synthesized materials were also examined for LPG sensing investigations. Some noteworthy parameters of LPG sensing such as response time, recovery time, reproducibility, and sensitivity were estimated for all the materials. LPG sensing investigations reveal that the PANI/MgO–Ru might be a promising and excellent sensing material for the fabrication of an efficient LPG sensor.
Five different concentrations of ruthenium were doped in ZnO nanoparticles to synthesize 1%, 2%, 3%, 4% and 5% Ru-doped ZnO utilizing sol–gel technique. Several characterization techniques, viz. ...X-ray diffraction (XRD), ultraviolet–visible absorption, Fourier transform infrared, elemental dispersive X-ray analysis and scanning electron microscopy (SEM), were utilized for morphological, elemental, structural and optical studies of the synthesized materials. The average crystallite size for each of the materials was calculated with the help of their XRD patterns using Debye–Scherrer formula. These were found to be 14 nm, 17 nm, 19 nm, 22 nm and 24 nm for 1%, 2%, 3%, 4% and 5% Ru-doped ZnO, respectively. By analysing SEM images, the nanosphere and nanoflake types of surface morphologies were observed with varying concentrations of Ru in ZnO nanoparticles. Further, the utility of these materials in LPG sensing was investigated and all the important parameters of LPG sensing, such as response time, recovery time and sensitivity, were determined. The LPG sensing studies suggested that 5% Ru-doped ZnO shows excellent potential in terms of LPG sensing. Its highly porous nature results in greater sensitivity towards LPG along with low response and recovery times and greater stability.
Nanostructured ZnO and Ru-doped ZnO (ZnO-Ru) were synthesized via sol–gel technique, while PANI/ZnO-Ru nanocomposite was synthesized via in-situ polymerization technique. All the synthesized ...materials were probed by utilizing numerous characterization techniques like X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS). The average crystallite size of the synthesized materials was calculated with the help of their XRD patterns using Debye–Scherrer formula. These were 37 nm, 30 nm and 25 nm for ZnO, ZnO-Ru and PANI/ZnO-Ru, respectively. The SEM images suggested that all the synthesized materials possessed porous nature which were further tested for LPG sensing application. Amongst all the synthesized materials, PANI/ZnO-Ru nanocomposite evinced the highest LPG sensitivity (1.22) along with greater stability (97%), the lowest response time (28 s) and recovery time (45 s).
The pharmaceutical cocrystal of caffeine-citric acid (CAF-CA, Form II) has been studied to explore the presence of hydrogen bonding interactions and structure-reactivity-property relationship between ...the two constituents CAF and Citric acid. The cocrystal was prepared by slurry crystallization. Powder X-ray diffraction (PXRD) analysis was done to characterize CAF-CA cocrystal. Also, differential scanning calorimetry (DSC) confirmed the existence of CAF-CA cocrystal. The vibrational spectroscopic (FT-IR and FT-Raman) signatures and quantum chemical approach have been used as a strategy to get insights into structural and spectral features of CAF-CA cocrystal. There was a good correlation among the experimental and theoretical results of dimer of cocrystal, as this model is capable of covering all nearest possible interactions present in the crystal structure of cocrystal. The spectroscopic results confirmed that (O33-H34) mode forms an intramolecular (C25 = O28∙∙∙H34-O33), while (O26-H27) (O39-H40) and (O43-H44) groups form intermolecular hydrogen bonding (O26-H27∙∙∙N24-C22, O39-H40∙∙∙O52 = C51 and O43-H44∙∙∙O86 = C83) in cocrystal due to red shifting and increment in bond length. The quantum theory of atoms in molecules (QTAIM) analysis revealed (O88-H89∙∙∙O41) as strongest intermolecular hydrogen bonding interaction with interaction energy -12.4247 kcal mol
in CAF-CA cocrystal. The natural bond orbital analysis of the second-order theory of the Fock matrix highlighted the presence of strong interactions (N∙∙∙H and O∙∙∙H) in cocrystal. The HOMO-LUMO energy gap value shows that the CAF-CA cocrystal is more reactive, less stable and softer than CAF active pharmaceutical ingredients. The electrophilic and nucleophilic reactivities of atomic sites involved in intermolecular hydrogen bond interactions in cocrystal have been demonstrated by mapping electron density isosurfaces over electrostatic potential i.e. plotting molecular electrostatic potential (MESP) map. The molar refractivity value of cocrystal lies within the set range by Lipinski and hence it may be used as orally active form. The results show that the physicochemical properties of CAF-CA cocrystal are enhanced in comparison to CAF (API).
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•A combined theoretical and experimental approach is used to study the properties of formononetin.•FT-Raman and FT-IR spectra were recorded in the solid phase, and interpreted in ...terms of PED analysis.•The computational results diagnose the most stable conformer of formononetin.•Chemical reactivity has been measured by reactivity descriptors and MEP.•The existence of intramolecular H-bonds is investigated on the basis of AIM theory and NBO analysis.
Formononetin 7-hydroxy-3(4-methoxyphenyl)chromone or 4′-methoxy daidzein is a soy isoflavonoid that is found abundantly in traditional Chinese medicine Astragalus mongholicus (Bunge) and Trifolium pretense L. (red clover), and in an Indian medicinal plant, Butea (B.) monosperma. Crude extract of B.monosperma is used for rapid healing of fracture in Indian traditional medicine. In this study, a combined theoretical and experimental approach is used to study the properties of formononetin. The optimized geometry was calculated by B3LYP method using 6-311++G(d,p) as a large basis set. The FT-Raman and FT-IR spectra were recorded in the solid phase, and interpreted in terms of potential energy distribution (PED) analysis. Density functional theory (DFT) is applied to explore the nonlinear optical properties of the molecule. Good consistency is found between the calculated results and observed data for the electronic absorption, IR and Raman spectra. The solvent effects have been calculated using time-dependent density functional theory in combination with the integral equation formalism polarized continuum model, and the results are in good agreement with observed measurements. The double well potential energy curve of the molecule about the respective bonds, have been plotted, as obtained from DFT/6-31G basis set. The computational results diagnose the most stable conformer of formononetin. The HOMO–LUMO energy gap of possible conformers has been calculated for comparing their chemical activity. Chemical reactivity has been measured by reactivity descriptors and molecular electrostatic potential surface (MEP). The 1H and 13C NMR chemical shifts of the molecule were calculated by the Gauge including atomic orbital (GIAO) method. Furthermore, the role of CHO intramolecular hydrogen bond in the stability of molecule is investigated on the basis of the results of topological properties of AIM theory and NBO analysis. The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics.
Anacardic acid (AA) and its derivatives are well-known for their therapeutic applications ranging from antitumor, antibacterial, antioxidant, anticancer, and so forth. However, their poor ...pharmacokinetic and safety properties create significant hurdles in the formulation of the final drug molecule. As a part of our endeavor to enhance the potential and exploration of the anticancer activities, a detailed study on the properties of selected AA derivatives was performed in this work. A comprehensive analysis of the drug-like properties of 100 naturally occurring AA derivatives was performed, and the results were compared with certain marketed anticancer drugs. The work focused on the understanding of the interplay among eight physicochemical properties. The relationships between the physicochemical properties, absorption, distribution, metabolism, and excretion attributes, and the in silico toxicity profile for the set of AA derivatives were established. The ligand efficacy of the finally scrutinized 17 AA derivatives on the basis of pharmacokinetic properties and toxicity parameters was further subjected to dock against the potential anticancer target cyclin-dependent kinase 2 (PDB ID: 1W98). In the docked complex, the ligand molecules (AA derivatives) selectively bind with the target residues, and a high binding affinity of the ligand molecules was ensured by the full fitness score using the SwissDock Web server. The BOILED-Egg model shows that out of 17 scrutinized molecules, 3 molecules exhibit gastrointestinal absorption capability and 14 molecules exhibit permeability through the blood–brain barrier penetration. The analysis can also provide some useful insights to chemists to modify the existing natural scaffolds in designing new anacardic anticancer drugs. The increased probability of success may lead to the identification of drug-like candidates with favorable safety profiles after further clinical evaluation.
•Geometry optimization and conformational analysis of cirsilineol have been performed.•AIM study and NCI analysis have been carried out.•Molecular stability was scrutinized for the title molecule ...using NBO analysis.•The local and global reactivity characteristics of cirsilineol were examined.•Drug likeness and docking of cirsilineol with enzyme Aldose reductase have been done.
Molecular stability, chemical reactive sites, and global reactivity descriptors of cirsilineol have been investigated by using computational and molecular docking approaches. The density functional theory (DFT) was employed with the functional B3LYP/6–311++G(d,p). The lowest energy structure of cirsilineol was investigated, with an energy of -767,080.1261 kcal/mol. The hydrogen bonding investigation based on the QTAIM study showed that H31…O5 has the strongest interaction. RDG isosurface has also provided insights into intra-molecular hydrogen bonding and other interactions. The high ELF value for hydrogen suggested that electrons were more localized in it. The lone pair interaction LP(2)O6 → π*(C18-C20) with a higher stabilization energy of 73.08 kcal/mol is crucial to the stabilization of the molecule, and the oxygens and hydrogens with methyl groups function as nucleophilic and electrophilic sites in the molecule. The chemical reactivity and hardness of the molecule in terms of the HOMO-LUMO energy gap (ΔEL-H) have been carried. Moreover, molecular docking of the title molecule with the enzyme Aldose reductase has been performed to check the binding interaction as well as the reactive sites of the molecule.
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The computational modeling supported with experimental results can explain the overall structural packing by predicting the hydrogen bond interactions present in any cocrystals (active pharmaceutical ...ingredients + coformer) as well as salts. In this context, the hydrogen bonding synthons, physiochemical properties (chemical reactivity and stability), and drug-likeliness behavior of proposed nicotinamide-oxalic acid (NIC-OXA) salt have been reported by using vibrational spectroscopic signatures (IR and Raman spectra) and quantum chemical calculations. The NIC-OXA salt was prepared by reactive crystallization method. X-ray powder diffraction (XRPD) and differential scanning calorimetry (DSC) techniques were used for the characterization and validation of NIC-OXA salt. The spectroscopic signatures revealed that (N7-H8)/(N23-H24) of the pyridine ring of NIC, (C═O), and (C-O) groups of OXA were forming the intermolecular hydrogen bonding (N-H⋯O-C), (C-H⋯O═C), and (N-H⋯O═C), respectively, in NIC-OXA salt. Additionally, the quantum theory of atoms in molecules (QTAIM) showed that (C10-H22⋯O1) and (C26-H38⋯O4) are two unconventional hydrogen bonds present in NIC-OXA salt. Also, the natural bond orbital analysis was performed to find the charge transfer interactions and revealed the strongest hydrogen bonds (N7-H8⋯O5)/(N23-H24⋯O2) in NIC-OXA salt. The frontier molecular orbital (FMO) analysis suggested more reactivity and less stability of NIC-OXA salt in comparison to NIC-CA cocrystal and NIC. The global and local reactivity descriptors calculated and predicted that NIC-OXA salt is softer than NIC-CA cocrystal and NIC. From MESP of NIC-OXA salt, it is clear that electrophilic (N7-H8)/(N23-H24), (C6═O4)/(C3═O1) and nucleophilic (C10-H22)/(C26-H38), (C6-O5)/(C3-O2) reactive groups in NIC and OXA, respectively, neutralize after the formation of NIC-OXA salt, confirming the presence of hydrogen bonding interactions (N7-H8⋯O5-C6) and (N23-H24⋯O2-C3). Lipinski's rule was applied to check the activeness of salt as an orally active form. The results shed light on several features of NIC-OXA salt that can further lead to the improvement in the physicochemical properties of NIC.
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