In silico identification and validation of phenolic lipids as potential inhibitor against bacterial and viral strains.

The recurrence of coronavirus disease and bacterial resistant strains has drawn attention to naturally occurring bioactive molecules that can demonstrate broad-spectrum efficacy against bacteria as well as viral strains. The drug-like abilities of naturally available "anacardic acids" (AA) and their derivatives against different bacterial and viral protein targets through in-silico tools were explored. Three viral protein targets [P DB: 6Y2E (SARS-CoV-2), 1AT3 (Herpes) and 2VSM (Nipah)] and four bacterial protein targets [P DB: 2VF5 (Escherichia coli), 2VEG (Streptococcus pneumoniae), 1JIJ (Staphylococcus aureus) and 1KZN (E. coli)] were selected to evaluate the activity of bioactive AA molecules. The potential ability to inhibit the progression of microbes has been discussed based on the structure, functionality and interaction ability of these molecules on the selected protein targets for multi-disease remediation. The number of interactions, full-fitness value and energy of the ligand-target system were determined from the docked structure in SwissDock and Autodock Vina. In order to compare the efficacy of these active derivatives to that of commonly used drugs against bacteria and viruses, a few of the selected molecules were subjected to 100 ns long MD simulations. It was found that the phenolic groups and alkyl chains of AA derivatives are more likely to bind with microbial targets, that could be responsible for the improved activity against these targets. The results suggest that the proposed AA derivatives have demonstrated potential to become active drug ingredients against microbial protein targets. Further, experimental investigations are essential for clinical verification of the drug-like abilities of AA derivatives.Communicated by Ramaswamy H. Sarma.

Development of Hydrophobic, Anticorrosive, Nanocomposite Polymeric Coatings from Canola Oil: A Sustainable Resource.

A novel hydrophobic Canola oil-based nanocomposite anticorrosive coating material with different contents of fumes silica (FS) was successfully synthesized via an in situ method. Firstly, a Canola oil-based hydroxyl terminated poly (oxalate-amide) was prepared by a two-step process of amidation and condensation. Secondly, the dispersion of fumed silica (1 to 3 wt.%) in hydroxyl terminated poly (oxalate-amide) was carried out, followed by reaction with toluene-2,4- diisocyanate (TDI) in order to form poly (urethane-oxalate-amide)/fumed silica nanocomposite. The structure and properties of nanocomposite were analyzed by FTIR, NMR (1H/13C), TGA/DTA, DSC, contact angle, and SEM. The physico-mechanical and electrochemical tests were performed in order to check the performance of nanocomposite coating. The results reveal that FS is homogenously dispersed in poly (urethane-oxalate-amide) matrix with a loading amount of less than 3 wt.%. The performance of nanocomposite coating improved when compared to virgin polymer. The synthesized nanocomposite coating can be used in the field of hydrophobic anticorrosive coatings.

Application of FTIR-ATR spectroscopy to confirm the microwave assisted synthesis and curing of Cashew nut shell liquid derived nanostructured materials.

The present work reports the development of nanostructured material from Cashew nut shell liquid (CNSL, an agro byproduct of cashew industry, 87% cardanol) to evaluate their potential in antibacterial applications as a substitute of petroleum feedstock via an energy-efficient method. The nanostructured material was synthesized by coordination polymerization reaction of cardanol and divalent Mn(II) salt with the aid of microwave irradiations. FTIR spectroscopy was used to confirm the proposed structure of the synthesized materials. FTIR-ATR spectroscopy was employed to verify the curing of material by comparing the spectra of the cured samples with the frequencies of uncured samples. Magnetic moment and UV-visible spectroscopy were used to confirm the proposed structure of the material further. Morphology of the synthesized material was investigated by XRD, optical microscopy, SEM and TEM and thermal behaviour by TGA/DTG/DSC technique. Agar diffusion method was utilized to investigate the antibacterial activity of the synthesized material against bacterial strains E. coli, K. pneumoniae, B. subtilis and S. aureus. N2 adsorption-desorption was investigated to check BET specific surface area and BJH pore size distribution of the same. The results revealed that the synthesized materials were obtained as semicrystalline, porous, thermally stable and nanostructured film forming materials with moderate to good antibacterial activity against different nosocomial bacteria. They can be used as thermally stable antibacterial agents in the field of films/coatings for health care applications.

Physicochemical and Pharmacokinetic Analysis of Anacardic Acid Derivatives.

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.

Development of coordination polyureas derived from amine terminated polyurea and metal ions having 'd5', 'd7', 'd8' and 'd10' orbitals: From synthesis to applications.

Amine terminated polyureas [ATPUa] were synthesized by 'in situ' condensation polymerization of toluene diisocyanate (TDI) with equimolar ratio of ethylene diamine (ED) and water. Incorporating the completely half-filled {Mn(II) d5}, partially filled {Co(II) d7, Ni(II) d8} and fulfilled {Zn(II) d10} divalent metal ions in APTUa generated the coordination polyureas (CPa). The structure and geometry of resulting CPa was ascertained by spectral techniques, the Fourier transform (FTIR), UV-Visible and nuclear magnetic resonance (1H NMR) spectroscopy. Amorphous/semi-crystalline and rough/layered surface morphology was analyzed by X-ray diffraction analysis (XRD) and field emission scanning electron microscopy along with energy dispersive X-ray spectroscopy (FESEM/EDX). Good thermal stability was observed having the trend, ATPUa-Zn(II) > ATPUa-Mn(II) > ATPUa-Co(II) > ATPUa-Ni(II) > ATPUa [with IPDT values, 712 °C of ATPUa-Zn(II), 673 °C of ATPUa-Mn(II), 582 °C of ATPUa-Co(II), 563 °C of ATPUa-Ni(II), 488 °C of ATPUa] respectively. It was analyzed by thermo-gravimetric, differential thermal, differential scanning calorimetry and integral procedure decomposition temperature analysis (TGA/DTA/DSC/IPDT). Good adsorption/desorption behavior of CPa was analyzed with the help of batch adsorption techniques, and it was found that CPa {in order; ATPUa-Ni(II) > ATPUa-Mn(II)}can be used as effective dye adsorbent (up to 97%) for the waste water treatment. The CPa were screened for their in-vitro antimicrobial activity against six gram positive and three gram negative bacterial strains as compared to standard drug (Ciprofloxacin and Gentamicin) and moderate antimicrobial activity was observed.

Synthesis, vibrational spectrometry and thermal characterizations of coordination polymers derived from divalent metal ions and hydroxyl terminated polyurethane as ligand.

A series of novel coordination polyurethanes [HTPU-M, where M=Mn(II) 'd5', Ni(II) 'd8', and Zn(II) 'd10'] have been synthesized to investigate the effect of divalent metal ions coordination on structure, thermal and adsorption properties of low molecular weight hydroxyl terminated polyurethane (HTPU). HTPU-M have been synthesized in situ where, OH group of HTPU (synthesized by the condensation polymerization reaction of ethylene glycol (EG) and toluene diisocyanate (TDI) in presence of catalyst) on condensation polymerization with metal acetate in presence of acid catalyst synthesized HTPU-M followed by coordination of metal ions with hetero atoms. The structure, composition and geometry of HTPU-M have been confirmed by vibrational spectrometry (FTIR), 1H NMR, elemental analysis and UV-Visible spectroscopy. Morphological structures of HTPU-M were analyzed by X-Ray Diffraction analysis (XRD), Field Emission Scanning Electron Microscope (FE-SEM) with Energy Dispersive X-ray spectroscopy (EDX) and High Resolution Transmission Electron Microscope (HR-TEM) techniques. The thermal degradation pattern and thermal stability of HTPU-M in comparison to HTPU was investigated by thermal-gravimetric (TG)/differential thermal (DT), analyses along with Integral procedure decomposition temperature (IPDT) by Doyle method. The molecular weight of HTPU was determined by gel permeation chromatography (GPC). The preliminary adsorption/desorption studies of HTPU-M for Congo red (CR) was studied by batch adsorption techniques. The results indicated that HTPU-M have amorphous, layered morphology with higher number of nano-sized grooves in comparison to HTPU. Coordination of metal to HTPU plays a key role in enhancing the thermal stability [HTPU-Ni(II)>HTPU-Mn(II)>HTPU-Zn(II)>HTPU]. The HTPU-M can be utilized for industrial waste water treatment by removing environmental pollutants.

Catalytic Degradation of Dichlorvos Using Biosynthesized Zero Valent Iron Nanoparticles.

The removal of dichlorvos contamination from water is a challenging task because of the presence of direct carbon to phosphorous covalent bond, which makes them resistant to chemical and thermal degradation. Although there have been reports in the literature for degradation of dichlorvos using nanomaterials, those are based on photocatalysis. In this paper, we report a simple and rapid method for catalytic degradation of dichlorvos using protein-capped zero valent iron nanoparticles (FeNPs). We have developed an unprecedented reliable, clean, nontoxic, eco-friendly, and cost-effective biological method for the synthesis of uniformly distributed FeNPs. Yeast extract was used as reducing and capping agent in the synthesis of FeNPs, and synthesized particles were characterized by the UV-visible spectroscopy, X -ray diffraction, Fourier transform infrared spectroscopy (FTIR), and transmission electron microscopy (TEM). TEM micrographs reveal that the nanoparticles size is distributed in the range of 2-10 nm. Selected area electron diffraction pattern shows the polycrystalline rings of FeNPs. The mean size was found to be 5.006 nm from ImageJ. FTIR spectra depicted the presence of biomolecules, which participated in the synthesis and stabilization of nanoparticles. As synthesized, FeNPs were used for the catalytic degradation of dichlorvos in aqueous medium. The degradation activity of the FeNPs has been investigated by the means of incubation time effect, oxidant effect, and nanoparticle concentration effect. The ammonium molybdate test was used to confirm the release of phosphate ions during the interaction of dichlorvos with FeNPs.

Catalytic degradation of methylene blue by biosynthesised copper nanoflowers using F. benghalensis leaf extract.

This study reports the unprecedented, novel and eco-friendly method for the synthesis of three-dimensional (3D) copper nanostructure having flower like morphology using leaf extract of Ficus benghalensis. The catalytic activity of copper nanoflowers (CuNFs) was investigated against methylene blue (MB) used as a modal dye pollutant. Scanning electron micrograph evidently designated 3D appearance of nanoflowers within a size range from 250 nm to 2.5 µm. Energy-dispersive X-ray spectra showed the presence of copper elements in the nanoflowers. Fourier-transform infrared spectra clearly demonstrated the presence of biomolecules which is responsible for the synthesis of CuNFs. The catalytic activity of the synthesised CuNFs was monitored by ultraviolet-visible spectroscopy. The MB was degraded by 72% in 85 min on addition of CuNFs and the rate constant (k) was found to be 0.77 × 10-3 s-1. This method adapted for synthesis of CuNFs offers a valuable contribution in the area of nanomaterial synthesis and in water research by suggesting a sustainable and an alternative route for removal of toxic solvents and waste materials.