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Abstract Bacterial vaginosis (BV), the overgrowth of diverse anaerobic bacteria in the vagina, is the most common cause of vaginal symptoms worldwide. BV frequently recurs after antibiotic therapy, and the best probiotic treatments only result in transient changes from BV-associated states to “optimal” communities dominated by a single species of Lactobacillus. Therefore, additional treatment strategies are needed to durably alter vaginal microbiota composition for patients with BV. Vaginal microbiota transplantation (VMT), the transfer of vaginal fluid from a healthy person with an optimal vaginal microbiota to a recipient with BV, has been proposed as one such alternative. However, VMT carries potential risks, necessitating strict safety precautions. Here, we present an FDA-approved donor screening protocol and detailed methodology for donation collection, storage, screening, and analysis of VMT material. We find that Lactobacillus viability is maintained for over six months in donated material stored at − 80 °C without glycerol or other cryoprotectants. We further show that species-specific quantitative PCR for L. crispatus and L. iners can be used as a rapid initial screening strategy to identify potential donors with optimal vaginal microbiomes. Together, this work lays the foundation for designing safe, reproducible trials of VMT as a treatment for BV.

AbstractTo establish the role in future drug development, 2,6-diamino pyridine (2,6-DAP) was investigated experimentally using computational tools. NMR (1H,13C), FTIR, and UV–Vis spectra were analyzed for the titled compound. The molecular structure was optimized via DFT with the “B3LYP method with 6-311++G(d,p)” The optimized parameters of the structure were assessed with the observed bond characteristics. The vibrational frequencies were studied, PED was carried out, and the calculated vibrational frequency obtained was compared with the experimentally obtained FTIR. NMR (1H,13C) was calculated and compared with the experimentally obtained spectra. UV–vis spectra are calculated in the gaseous phase and different mediums of solvents (methanol, DMSO) by employing the PCM solvent model and TD-DFT method, and the estimated value was compared with experimentally measured data. NBO analysis was done to study the donor-acceptor interaction. The extent of electron charge transfer inside the molecular structure was examined using HOMO–LUMO energy values. The study of excitation analysis led to the creation of E.D.D and H.D.D maps in methanol and DMSO. The AIM and ELF analysis was employed to compute the iso-surface projections, ellipticity, and binding energies. The MEP and Fukui functions evaluate the molecule’s reactive zones. Hirshfeld research was done to analyze interactions among the molecules in the structure of the crystal, and 3D Hirshfeld tops and 2D fingerprint layouts were developed. The molecular docking procedure was used, followed by a 100 ns MD simulation and computation of binding free energy found to delineate the binding affinity of the molecule toward human carbonic anhydrase II (HCA II). Molecular docking studies with several receptor proteins were also conducted to determine the most effective protein-ligand interactions. Biological assessments like drug-likeness also act upon the compound to verify the molecule’s drug-like nature. [ABSTRACT FROM AUTHOR]

Experimental investigation and computational analysis with the DFT approach were done on 4-amino-3-hydroxy naphthalene-1-sulfonic acid (ANSA). Different spectroscopic analyses like NMR, FT-IR, and UV-Visible were performed. The molecular structure was optimized, and the wavenumbers of typical vibrational modes were calculated using the B3LYP method and the 6-311++G (d, p) basis set. After optimization, the calculated bond lengths and bond angles were compared with experimental ones and found well matched, described by RMSD values. Potential energy distribution (PED) obtained by VEDA. 13C and 1H NMR were calculated with the GIAO method which showed great resemblance with the experimental spectra. UV–Vis in different phases were calculated by the TD-DFT method and the CPCM solvent model and compared with the experimental. The HOMO-LUMO energy gap showed a great opportunity for charge transfer inside the molecule. The MEP surface analysis revealed the molecule's charge distribution. To investigate the degree of relative localization of electrons, the FLF diagram was used. Eight distinct receptors were used in biological investigations for molecular docking analysis and a molecular dynamic simulation of 15 ns was performed to determine the best ligand-protein interactions. The drug-likeness was also investigated to see the drug-like properties. [ABSTRACT FROM AUTHOR]

The synthesized compound N′-benzylidene-isonicotinohydrazide (N-BINH), was experimentally characterized using XRD and distinguished by using experimental spectroscopic methods. DFT, B3LYP method along with 6-311++G(d,p) basis set were applied to determine the optimal molecular geometry and vibrational wave numbers. Gauge Independent Atomic Orbital (GIAO) method and DFT were used to calculate the chemical shifts for 13C and 1H NMR in chloroform solvent. MEP analysis reveals that the site with an oxygen atom is the most reactive part of the N-BINH molecule. Computed UV–visible spectrum in MeOH and gas phase was generated by using the TD-DFT technique. The investigation also looked at electron localization function properties. Hirshfeld analysis demonstrates the 3D intermolecular interactions of the crystal surface, while fingerprint plots were used to elucidate the 2D interactions. By calculating the electrophilicity index, it was theoretically shown that the titled molecule could be bioactive. Further, molecular docking analysis was used to investigate the biological activity of the N-BINH with four distinct receptors to assess the finest ligand–protein interactions and similarity to the dynamic constituent. [ABSTRACT FROM AUTHOR]

Tetramethyl-(p-tolyl)-hexahydro-1H-xanthene-1,8(2H)-dione (P-TX) was synthesized and characterized experimentally using X-ray diffraction, FT-IR, 1H, 13 C N.M.R. and UV-Vis spectra, and theoretically using DFT calculations. The most stable optimized structure was discovered utilizing the B3LYP/6-311++G(d,p) basis set, followed by FTIR and N.M.R. investigation. The researched chemical's ideal structure corresponds to the findings of the X-ray analysis. TD-DFT analysis also shed more light on how the electronic transitions in the UV–Vis spectra were estimated. The Hirshfeld surface analyses were presented and discussed, as well as the energy framework calculations. Other topics included topological and Mulliken charge distribution studies. The vibrational assignments were completed using individual vibrational modes, then compared to experimental data. The docking studies were utilized to investigate the interactions of the ligand (P-TX) with specific protein targets, suggesting that P-TX could be employed as a potential cytotoxic and antibacterial agent. P-TX may be considered a potential medicinal molecule due to the current research. The experimental and theoretical results were highly similar in geometric and spectroscopic characteristics. [ABSTRACT FROM AUTHOR]

2-Cyano-N-cyclopropylacetamide (2CCPA) and 2-cyano-N-(1-phenylethyl) acetamide (2CPEA) compounds were synthesized and characterized by FT-IR, FT-Raman, UV-Vis, 1H NMR, and 13C NMR spectrum analyses. Density functional theory (DFT) B3LYP and HF techniques with 6-31++G(d,p) and 6-311++G(d,p) basis sets were used to determine the optimal molecular geometry, vibrational wavenumbers, infrared intensities, and Raman scattering activities. To get better results for the computed data, the vibrational wavenumbers are additionally adjusted with a scaling factor. 2CCPA and 2CPEA were investigated for their MEP, NBO analysis, NLO behavior, and thermodynamic characteristics. To determine the chemically active locations, the MEP and ELF have been illustrated. Fukui functions have shown the electrophilic and nucleophilic areas. The (GIAO) technique was used to compute the molecule 1H and 13C Nuclear Magnetic Resonance (NMR) chemical shifts. UV-Vis and HOMO-LUMO studies, which characterize charge transfer between atoms in a molecule, have been used to elucidate the electronic characteristics of 2CCPA and 2CPEA molecules. The minimal binding energy was obtained using 2D and 3D molecular docking calculations on 2CCPA and 2CPEA to examine hydrogen bond interactions. Molecular docking methods were employed with 2CCPA and 2CPEA molecules with the different protein receptors (1H23, 1QXK, 1ZXM, 3PTA, 4JS9, 2C5Y, ABW, 3RDE, 6GU7, and 6J7A) t and -o find the best of two molecules for drug identification and binding energy was found to be −5.8 and −7.5 kcal/mol. A molecular dynamics simulation was used to explore biomolecular stability. [ABSTRACT FROM AUTHOR]

The DFT approach has studied experimental spectroscopic molecular docking simulations of m-Phenylenediamine (m-PD) with quantum calculations. A molecular dynamics simulation is used to explore biomolecular stability. VEDA successfully carried out complete tasks for the distribution of potential energy. 1H-NMR and 13C-NMR shifts were assessed by the GIAO method, and results were compared with experimental spectra. TDDFT method and PCM solvent model were used to analyze electronic properties such as UV-Vis (in the gas phase, ethanol, and DMSO) and compared with the experimental UV-Vis spectra. The HOMO/LUMO energy results emphasize adequate charge transfer within the molecule. The electron excitation analysis was completed. Studies of donor-acceptor connections were performed using NBO analysis. The MEP surface analysis was carried out to show the charge distribution in the molecule. The degree of relative localization of electrons was analyzed using the ELF diagram. The Fukui functional analysis to find probable sites of attack by various substituents. Hirshfeld surface showed m-PD was stabilized primarily by forming H–H/H–N/C–H contacts. Biological studies like molecular docking were done with eight different receptors to find the best ligand-protein interactions. Molecular Dynamic Simulation was used to calculate the binding free energy of complex and to validate the inhibitory potency. This study helps in understanding the structural properties of compounds which in turn aids in elucidating the mechanism of a chemical reaction and helps in designing new reactions and catalysts. The main objective is to study structures and their properties by simulating chemical systems to provide accurate, reliable, and comprehensive data at an atomic level. [ABSTRACT FROM AUTHOR]

The optimized molecular geometry, vibrational assessments, natural bond orbital (NBO) analyses for 3-Methylpyridine were performed by B3LYP/6–311++G (d,p) functional. Computational vibrational frequencies and NMR spectra were compared with the recorded experimental data. The charge distribution, reactive areas, and electrostatic potential were well defined with the help of Molecular Electrostatic Potential surface (MEP) and Fukui functions. The energy difference between HOMO and LUMO revealed chemical activity of the titled molecule. Natural bond order analysis (NBO) was done to understand intermolecular charge transfer (ICT). Gibbs free energy, enthalpy and entropy were determined at different temperatures. Intermolecular interactions were studied via Hirshfeld surface showed 3-picoline stabilized mainly by formation of C–H/H–C contacts. The electron excitation analysis was carried out by drawing Hole, and Electron density distribution maps in excited states of higher oscillatory strength with DMSO, MeOH as solvents. Bioactivity of the molecule is calculated theoretically with the help of Electrophilicity index. Molecular docking was done to study interaction between ligand and protein. Drug likeness determined the nature of the molecule considering the use for medicinal purpose. A molecular dynamics simulation was used to explore biomolecular stability. [ABSTRACT FROM AUTHOR]

Amino-N-cyclopropyl-5-heptylthiophene-3-carboxamide (ACPHTC) and its functional derivatives were synthesized and analyzed via single-crystal X-ray diffraction at 296 K, 1H,13C NMR, UV–Vis, FT-IR, and ESI-MS spectral analysis. ACPHTC crystallizes in a tetragonal crystal system, space group I-4 with Z = 16 and the following unit cell dimensions: a = 19.2919(4) Å, b = 19.2919(4) Å, c = 17.1515(5) Å. Using HF and DFT, B3LYP methods with the 6-311++G(d,p) basis established by the GAUSSIAN 16 program, the optimized molecular geometric parametersof ACPHTC and its derivatives were computed. The ACPHTC molecule hyper conjugative interactions are revealed by the NBO analysis, which has been carried out. Electrophilic and nucleophilic sites have been identified throughMEP. The first-order hyperpolarizability, dipole moment, and polarizability of the ACPHTC were taken into account when analyzing its NLO behavior. Additionally, the energies of ACPHTC HOMO and LUMO were found. The TD-DFT has been used to determine the UV-Vis spectra and electronic features such as frontier orbitals and band gap energies. The GIAO method was used to determine the 1H and 13C NMR chemical shifts of ACPHTC molecule and compare them to experimental results. Fingerprint plots,Hirshfeld surface are used to evaluate the properties of intermolecular interactions. Finally, docking studies were used to examine the binding affinity,of ACPHTC and its derivatives. [ABSTRACT FROM AUTHOR]

9-(4-hydroxyphenyl-tetramethyl-hexahydro-1H-xanthene-1,8(2H)-dione (OH-X) was synthesized and characterized experimentally using X-ray diffraction, FT-IR, 1H, 13 C NMR, and UV-Vis spectra, and theoretically using DFT calculations. To look at stability, different physicochemical properties have been compared. The most stable optimized structure was discovered using the B3LYP/6-311++G(d,p) basis set, followed by FTIR and NMR investigation. Further details on the estimation of the electronic transitions in the UV-Vis spectra were provided by TD-DFT analysis. The Hirshfeld surface analyses were presented and discussed, as well as the energy framework calculations. The estimated maximum wavelength (λ) absorbance and the band-gap energy of OH-X were computed for various solvents and compared to the outcomes of experiments. Investigations of chemical reactivity, MEP map, and surface area maps were also carried out. To show electron delocalization in the molecule, electron localization function (ELF) and the local orbital localizer (LOL) were used. Other topics included topological and Mulliken charge distribution studies. Utilizing certain vibrational modes, the vibrational assignments were accomplished and experimental data was compared. The docking studies were utilized to investigate the interactions of the ligand (OH-X) with certain protein targets, suggesting that OH-X could be employed as a potential cytotoxic and antibacterial agent. OH-X may be considered a potential medicinal molecule as a result of the current research. In terms of geometric and spectroscopic features, the findings from the experimental and theoretical were highly comparable. [ABSTRACT FROM AUTHOR]