Concurrent Assessment of Oxidative Stress and MT-ATP6 Gene Profiling to Facilitate Diagnosis of Autism Spectrum Disorder (ASD) in Tamil Nadu Population.

Autism spectrum disorder (ASD) is a neurodevelopmental disability that causes social impairment, debilitated verbal or nonverbal conversation, and restricted/repeated behavior. Recent research reveals that mitochondrial dysfunction and oxidative stress might play a pivotal role in ASD condition. The goal of this case-control study was to investigate oxidative stress and related alterations in ASD patients. In addition, the impact of mitochondrial DNA (mtDNA) mutations, particularly MT-ATP6, and its link with oxidative stress in ASD was studied. We found that ASD patient's plasma had lower superoxide dismutase (SOD) and higher catalase (CAT) activity, resulting in lower SOD/CAT ratio. MT-ATP6 mutation analysis revealed that four variations, 8865 G>A, 8684 C>T, 8697 G>A, and 8836 A>G, have a frequency of more than 10% with missense and synonymous (silent) mutations. It was observed that abnormalities in mitochondrial complexes (I, III, V) are more common in ASD, and it may have resulted in MT-ATP6 changes or vice versa. In conclusion, our findings authenticate that oxidative stress and genetics both have an equal and potential role behind ASD and we recommend to conduct more such concurrent research to understand their unique mechanism for better diagnosis and therapeutic for ASD.

Structural, vibrational, quantum chemical and thermal investigation of a nutraceutical drug in new zwitterionic cocrystal form (nicotinic acid: catechol) with enhanced cytotoxic activity in cervical cancer HeLa cell line.

Nicotinic acid is an aphrodisiac, co-crystalized with catechol [NICCAT] in Zwitterionic structure used as unorthodox drugs. The present study, investigates its molecular structure, using X-ray diffraction and q chemical optimization technique. An examination of single-crystal XRD reported that crystal packing was highly stabilized with N.H···O and O-H···O. Hydrogen bond synthons. Besides, a weak C-H···O affinity was also contributed to the powerful molecular construction in crystal packing. To geometrically optimize the molecular structure, we employed the Density Functional Theory (DFT), by adopting the B3LYP function and Hartree-Fock (HF) level, with 6-311++G (d, p) a basic set. Moreover, spectral analyses were detected within an excitation range of 4000-400 cm-1 using FT.IR and FT-Raman spectroscopy. A comprehensive analysis was executed by comparing optimized molecular geometries and computed excitation spectra with their respective experimental model counterparts. NICCAT thermodynamic functions were detected in the range of 100-1000 K. The thermal strong stability of developed crystals was evaluated by TGA/DTA measured. Powerful biological actions on humans cervical cancer cell line was observed and proved to be effective. The in vitro and in silico anticancer studies show that NICCAT has better activity against human cervical cancer cell line (HeLa) and in bioinformatics analysis.

Experimental, and theoretical investigations on the structure and vibrational spectral analysis of oxalate complex of nicotinamide and computational scrutiny against prostate cancer.

This investigation involved oxalate salt of B vitamin experimental and theoretical spectra analysis. Docking studies and molecular dynamic simulation analysis were also carried out against the target protein involved in prostate cancer. At room temperature, the infra-red and Raman spectra results were chronicled in at range 4000-400 cm-1. In the crystalline environment along with the shifting of some spectral bands, the effect of hydrogen bonding force is detected. HF and DFT/B3LYP were employed to estimate the optimized geometry with the basis set of 6-311++G (d,p). Hypothetical wavenumbers presented a respectable agreement with the investigational values. The various genuine modes are observed and some of them are perceived in the experimentally observed spectra. Hyperconjugative interaction and intramolecular charge transfer (ICT) values were calculated with the help of the natural bond orbital (NBO) study. HOMO-LUMO plot technique was employed to examine the compound's hardness of chemical, chemical potential, and electro-negativity. The molecules' bioactivity and therapeutic efficacy were estimated through the lower band gap value of the frontier orbitals. In silico analysis was performed, to analyse the therapeutic efficacy of oxalate complex of Nicotinamide against Prostate cancer through Molecular docking and dynamics study. ADME/T analysis revealed the pharmaceutical efficacy of the oxalate complex of Nicotinamide by satisfying Lipinski's Rule of Five, BBB, HOA, etc.Highlights of the workComparative studies of theoretical and experimental vibrational spectra of the B vitaminTheoretical wavenumber numbers were showed good agreement with the experimental valuesTheoretical bond lengths and bond angles were slightly deviated from the experimental valuesTheoretical calculations shows that B vitamin exists in a CocrystalNumber of modes calculated from the factor group method is match with the theoretical method.

Application of sludge-derived KOH-activated hydrochar in the adsorptive removal of orthophosphate.

Hydrochar, a hydrothermally carbonized product, has gained attention recently as an adsorbent, among its wide environmental applications. In this study, sludge from the paper recycling industry, having a lower pollution load, was used to produce hydrochar, followed by pre-activation and post-activation using KOH. Characterizations were performed for structural morphology (SEM and TEM), molecular functionalities (FTIR) and textural features (BET surface area). Furthermore, Response Surface Methodology (RSM) was used to optimize the adsorption parameters for the removal of orthophosphate with different hydrochars. This study aimed at a low-cost, waste-to-wealth, and negative emission technology for simultaneous solid waste management and orthophosphate removal in aqueous solution. It was predicted from the adsorption experiment that an orthophosphate dose of 100 mg L-1 at substrate pH 5.11 will result in the adsorption of 9.59 mg orthophosphate per g of post-activated hydrochar after 28.6 h, which was validated using further confirmation study.

Standardization of biopolymer production from seaweed associative bacteria.

Polyhydroxyalkanoate (PHA) is the biodegradable plastic, which is shown the similar properties to the synthetic plastic. Production of PHA is expensive when compared with petrochemical based plastics costs and also hazardous to ecosystem. In order to overcome these drawbacks, some cheaper commercially available carbon sources like rice bran, coconut cake, palm jaggary, etc. can be used. The present study aimed to identify the potential PHA producing bacterial strains from different seaweeds. Based on PHA production and crotonic acid assay, two bacterial strains were screened and designated as M3 and S6 which were found to be efficient PHA producers. Potential PHA producers of M3 and S6 were identified as Bacillus cereus RBL6 and Pseudomonas pseudoalcaligens RBL7 by 16S rRNA gene sequencing. The physical and nutritional parameters such as pH, temperature, incubation period, substrate, carbon and nitrogen concentration have been used for enhancing PHA production which was served as precursor. The purified PHA had been chemically characterized by FT-IR, GC-MS and viewed through SEM.