An In Silico investigation for acyclovir and its derivatives to fight the COVID-19: Molecular docking,DFT calculations,ADME and td-Molecular dynamics simulations

In the present work, we have designed three molecules, acyclovir (A), ganciclovir (G) and derivative of hydroxymethyl derivative of ganciclovir (CH₂OH of G, that is D) and investigated their biological potential against the Mpro of nCoV via in silico studies. Further, density functional theory (DFT) calculations of A, G and D were performed using Gaussian 16 on applying B3LYP under default condition to collect the information for the delocalization of electron density in their optimized geometry. Authors have also calculated various energies including free energy of A, G and D in Hartree per particle. It can be seen that D has the least free energy. As mentioned, the molecular docking of the A, G and D against the Mpro of nCoV was performed using iGemdock, an acceptable computational tool and the interaction has been studied in the form of physical data, that is, binding energy for A, G and D were calculated in kcal/mol. It can be seen the D showed effective binding, that is, maximum inhibition that A and G. For a better understanding for the inhibition of the Mpro of nCoV by A, G and D, temperature dependent molecular dynamics simulations were performed. Different trajectories like RMSD, RMSF, Rg and hydrogen bond were extracted and analyzed. The results of molecular docking of A, G and D corroborate with the td-MD simulations and hypothesized that D could be a promising candidate to inhibit the activity of Mpro of nCoV.     

Ternary Copper (II) complex based chemical probes for DNA targeting: Cytotoxic activity under visible light

Among the bio‐metals, copper derivatives of O, N, S donor salicylaldehyde thiosemicarbazones have been obtained large interest due to their potential biological applications. Multisubstituted thiosemicarbazone ligand HL derived, new ternary Cu (II) complexes of [Cu(L)(bpy)] ( 1 ) and [Cu(L)(phen)] ( 2 ) (where, bpy is 2,2′‐bipyridine and phen is 1,10‐phenanthroline) have been synthesized and characterized using different physico‐chemical techniques. Complexes 1 and 2 are structurally characterized by single crystal X‐ray diffraction analysis, which reveals the trigonal bipyramidal distorted square based pyramid geometry of both the complexes 1 and 2 with ONS‐donor thiosemicarbazone bonded at the upper plane. The ground state electronic structures of complexes 1 and 2 have been investigated by using DFT/B3LYP theoretical evaluation with 6‐31G (d,p) and LANL2DZ basis set. The affinity towards DNA and human serum albumin has been evaluated using computational docking analysis and complex 2 exposes significant binding ability towards DNA and human serum albumin, because of its immense hydrophobicity. Consequently, complex 2 have higher antimicrobial in addition to the cytotoxic activity than complex 1 and free ligand HL under visible light. Along with, their apoptosis pathway of cytotoxicity has been evaluated by fluorescent microscopic analysis using acridine orange/ethidium bromide (AO/EB) stains. From these preliminary investigations, we believe that complex 2 can play a role as a more robust pharmacological agent.     

Thermal behaviour of cardanol-based benzoxazines

A novel benzoxazine monomer (Bz-C) based on agrochemical renewable resource—cardanol (by-product of cashew nut tree, Anacardium occidentale) was synthesized. Bz-C, a liquid monomer, was used as reactive diluent for the solventless synthesis of bisphenol-A benzoxazine monomer (Bz-A). Benzoxazine monomer based on cardanol and bisphenol-A in 3:1, 1:1 and 1:3 blend ratio were prepared by this method. The resins had Brookfield viscosity at 316 K in the range of 145–81,533 mPa s. The resins were characterized by ¹H-NMR, FTIR and elemental analysis. Curing characteristics were studied by DSC analysis. Thermal stability of cured resins was found to improve with increase in Bz-C content in the blends.     

A real space approach to study the effect of off-diagonal disorder on superconductivity

We present an efficient numerical methodology to study the effect of off-diagonal randomness on superconductivity. This is a real space approach using Bogoliubov-de-Gennes (BdG) method coupled with augmented space vector recursion (ASVR) technique for disorder averaging. We find in the presence of off-diagonal randomness s-wave superconductivity is favoured by greater hopping integral strength between similar species as compared to that between dissimilar ones and d-wave superconductivity is suppressed by off-diagonal randomness much like diagonal randomness. Combined diagonal and off-diagonal randomness leads to asymmetry in both the normal as well as the superconducting densities of states.     

Cardanol-based bisbenzoxazines

A new class of thermoset polymers was synthesized based on agrochemical renewable cardanol—a by-product of cashew nut industry. A solventless synthesis of bisbenzoxazine monomers based on bisphenol-A (b) and aniline (abbreviated as Bzb-A) and cardanol (c) with diamines namely bis-(4-(4-aminophenoxy)phenyl)ether (HP), bis-(3-(4-aminophenoxy)phenyl)ether (HM), 4,4′-diaminodiphenylsulphone (DDS) and 2,2-bis(4-(4-aminophenoxy)phenyl)propane (BA) was carried out. The benzoxazine monomers (Bzc-HP, Bzc-HM, Bzc-DDS and Bzc-BA) were characterized by ¹H-NMR and FTIR spectroscopy. The curing exotherm depended on the structure of the monomers. The onset curing temperature (T _o) was lowest for Bzb-A (460 K) and highest in Bzc-HM (518 K). The decomposition temperature for 5% mass loss (T _5%) of resins followed the order PBzb-A < PBzc-DDS < PBzc-BA < PBzc-HM ≈ PBzc-HP. The materials showed their potential as adhesives. Lap shear strength on steel plates followed the trend PBzc-DDS < PBzc-HM < PBzc-BA < PBzc-HP.     

Heat Transfer and Entropy in a Vertical Porous Plate Subjected to Suction Velocity and MHD

This article presents an investigation of heat transfer in a porous medium adjacent to a vertical plate. The porous medium is subjected to a magnetohydrodynamic effect and suction velocity. The governing equations are nondepersonalized and converted into ordinary differential equations. The resulting equations are solved with the help of the finite difference method. The impact of various parameters, such as the Prandtl number, Grashof number, permeability parameter, radiation parameter, Eckert number, viscous dissipation parameter, and magnetic parameter, on fluid flow characteristics inside the porous medium is discussed. Entropy generation in the medium is analyzed with respect to various parameters, including the Brinkman number and Reynolds number. It is noted that the velocity profile decreases in magnitude with respect to the Prandtl number, but increases with the radiation parameter. The Eckert number has a marginal effect on the velocity profile. An increased radiation effect leads to a reduced thermal gradient at the hot surface.     

Cloning, characterization, and expression of a new cry2Ab gene from Bacillus thuringiensis strain 14-1

Bacillus thuringiensis is the major source for transfer of genes to impart insect resistance in transgenic plants. Cry2A proteins of B. thuringiensis are promising candidates for management of resistance development in insects owing to their difference from the currently used Cry1A proteins, in structure and insecticidal mechanism. The cry2Ab gene was found to lack a functional promoter and, hence, is cryptic in nature. The cry2Ab7 gene was cloned from a new indigenous B. thuringiensis strain, 14-1. Nucleotide sequencing of the cry2Ab gene cloned from B. thuringiensis strain 14-1 revealed an open reading frame of 1902 bp. The deduced amino acid sequence of Cry2Ab of B. thuringiensis strain 14-1 showed a variation in three amino acid residues in comparison to the holotype sequence, Cry2Ab1. Expression of the newly cloned cry2Ab gene was studied in an acrystalliferous strain of B. thuringiensis (4Q7) by fusing the cry2Ab gene downstream of cry2Aa promoter and orf1+orf2 sequences. Sodium dodecyl sulfate-polyacrylamide gel electrophoresis of a spore-crystal mixture obtained from transformants of B. thuringiensis strain 4Q7 showed production of Cry2Ab protein of about 65 kDa. Alkali solubilized Cry2Ab7 protein showed toxicity against Helicoverpa armigera neonates.