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As the world is struggling with the pandemic. Various infectious diseases have become a threat to human health. Millions of deaths are caused by these microbial infections (bacterial, fungal, and viral infections). The process of designing and discovering new drugs is very expensive and it also consumes a good amount of time. As per available data, the process of discovery and designing takes 3–20 years to complete. There is a strong urge and demand to discover new methods to make the process of drug design and development more cost‐effective. Computational methods are one the novel methods for designing and developing a drug. In this respect, in‐silico parameters; ADME (Absorption, Distribution, Metabolism, and Excretion) models have been established with various levels of complication for the transmission of huge data of derivatives/ligands/drugs. Nowadays, in‐silico tools are more cost‐effective, faster, and simpler than transitional experimental trials. Currently, the pharmaceutical industry faces a huge erosion rate of preclinical and clinical applicants due to the unavailability of pharmacokinetics properties and huge toxicity. These can be minimized via structural modifications of drugs and can help medicinal chemists/pharmacists. In this report, various methodologies and steps have been explained via molecular docking that will lead to drug development in lesser time against various stains. [ABSTRACT FROM AUTHOR]

The transition from conventional polymeric material to green and sustainable, environment‐friendly biomaterials has been actively explored. The objective of the work involves the formulation of an oleo‐polymer (corn oil, CO), hybridization with metallic ions (Zn2+ and Mn2+) through coordination bonding, study of the impact of fully/half‐filled d‐orbitals, and development of eco‐friendly polymeric coating material. The formation of the nanoclusters (10–20 nm) within the polymeric matrix was estimated by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Fourier transform infrared (FTIR) analysis supports the predicted chemical mechanism involved during poly‐urethanation of the metal‐containing CO fatty amides. Interestingly, opposite to our expectations the metal ions with fully filled d‐orbital (Zn2+) showed relatively (Mn2+) better thermal and anti‐corrosion properties. The good adhesive strength of metallopolymers and the impact of the d‐orbital electrons on the corrosion protective performance, which was by electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP). These nanocomposite coatings could be a suitable alternatives to petrochemical‐based polymers. [ABSTRACT FROM AUTHOR]

The work presented here reports the greener synthesis of polyurea (GPUa) via in‐situ solvent‐free precipitation polymerization of toluene diisocyanate (TDI) (used as monomer) and water. The divalent manganese [Mn(II)] ions were incorporated into GPUa to form Mn(II)‐GPUa to enhance its applicability. The structure of GPUa and Mn(II)‐GPUa was validated by Fourier‐transform infrared and proton nuclear magnetic resonance spectral techniques. The morphology along with the elemental analysis of GPUa and Mn(II)‐GPUa was assessed by X‐ray diffraction analysis and field emission scanning electron microscopy along with energy‐dispersive X‐ray spectroscopy. Thermal degradation behavior and stability of GPUa and Mn(II)‐GPUa were investigated by thermo‐gravimetric, differential thermal, differential scanning calorimetry, and integral procedure decomposition temperature analysis. Furthermore, the batch adsorption method was used to examine the adsorption behavior of Mn(II)‐GPUa. The study's results indicated that Mn(II)‐GPUa might be used as an eco‐friendly, thermally stable material and adsorbent, making it suitable as an effective dye adsorbent for wastewater treatment. The current work is aligned with Green chemistry principles (Principles 1, 2, 3, 4, 5, 6, 8, and 12). [ABSTRACT FROM AUTHOR]

It is important to check the economic losses due to spontaneous metallic corrosion of major infrastructures, precious equipment's, and ensure the sustainable growth. Fabrication of environmentally benign functional polymeric material by transforming agricultural waste and products into value added polymeric products is of great importance in recent times. Here, we report the formulation of functional hybrid polymeric material using corn oil (CO) as our starting material. The functionality of CO was improved by green route, to produce corn diol fatty amide (HECA). Functionalization of CO was achieved in systematic manner by following green chemistry approach. First, diol fatty amide (HECA) was prepared followed by conversion of terminal OH groups of HECA into acrylic ester using condensation reaction with acrylic acid (AA). The base polymeric moiety was further modified to include phenyl acetylene functionality and SiO2 nanoparticle entities. The formulation of hydrophobic stable polymeric structure is important to sustain highly corrosive environment and long‐lasting performance of the material. The inclusion of different functionality and hydrophobic groups were confirmed by Fourier‐transform infrared and proton nuclear magnetic resonance spectroscopies. The baked coating was finalized by addition of phenol formaldehyde polymeric resin in different phr (part per hundred part of resin). The transmission electron microscopy, scanning electron microscope, energy dispersive X‐ray spectroscopy, and elemental mapping of the coating material confirms the formation of a hybrid material with uniform distribution of inorganic and organic components. The potentiodynamic polarization and electrochemical impedance spectroscopic analysis verified the better resistive performance of inorganic hybrid over the counter organic coatings. The enhanced thermal stability, hydrophobic character, and corrosion resistance performance of CO based coating material indicates the potential of the synthesized green route materials. [ABSTRACT FROM AUTHOR]

Formulation of sustainable resource‐based organic–inorganic hybrid protective coatings have been achieved using Linseed oil‐based silica hybrid with terpolymer (TP) as basic skeletal matrix. The fabrication of TP system was performed by using systematic one pot multi‐facile steps (diol fatty amide–linseed oil‐based polyester amide TP) synthesis route. The conversion of ester amide functional ends of TP to urethane was initiated to enhance adhesiveness, impermeability, and corrosion resistivity of the processed hybrid material. FT‐IR and NMR (1H, 13C, and 29Si) studies help in verifying the chemical structure and progress of the reaction. The formulation of smooth corrosion resistive coating was further analyzed by transmission electron microscopy, scanning electron microscope, and electrochemical corrosion studies. The in‐situ tethering and homogeneous dispersion of inorganic moiety in nanoregime throughout the TP system further enhances the stability, wettability, and corrosion protection ability of the nanohybrid vegetable oil‐based coating under corrosive environment. High phase angle value at higher frequency end indicates the stability of the coating system. Such coating systems composed of sustainable resource with improved mechanical, thermal, and corrosion protective properties have great potential in future applications. [ABSTRACT FROM AUTHOR]