Molecular docking is a kind of bioinformatic modelling which involves the interaction of two or more molecules to give the stable adduct. Depending upon binding properties of ligand and target, it predicts the three-dimensional structure of any complex. Molecular docking generates different possible adduct structures that are ranked and grouped together using scoring function in the software. Docking simulations predict optimized docked conformer based upon total energy of the system. In spite of all potential approaches, ligand chemistry (tautomerism and ionization), receptor flexibility (single conformation of rigid receptor) and scoring function (differentiate true binding mode) still remained the challenge. Many important aspects of molecular docking in terms of its approaches, types, applications and challenges are briefly discussed in this article.

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Benzothiazine is a heterocyclic compound consisting of a benzene ring attached to the 6- membered thiazine ring. The benzothiazines constitute the group of heterocyclic compounds as they have found a variety of industrial uses and show promise as herbicides. Besides this, benzothiazines play an important role in the field of drug discovery as they have the potential to act as drug candidates for the treatment of a large number of diseases including, cancer, vasorelaxant, diabetic, hypertension, mycotic infection and microbial infection. The presence of nitrogen-sulphur axis and similarity in the structure with phenothiazine drugs help the benzothiazines to act as drugs for the treatment of a number of diseases. Herein, we represent different synthetic strategies for the simple and multi-component synthesis of benzothiazine heterocyclic derivatives. The strategies mostly involve the use of 2-aminothiophenol, 1, 3-dicarbonyl compounds or α-haloketones. In almost all the strategies, the potential yields have been obtained.

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In an attempt to find a new class of cytotoxic agents, a series of fused steroidal derivatives containing lactone moiety were prepared via Michael addition reaction of α, β-unsaturated steroidal ketones with ethyl chloroacetate in basic medium. The characterization of novel compounds was accomplished by spectroscopic techniques such as IR, 1 H NMR, 13 C NMR, Mass spectrometry and elemental analysis. The compounds were screened for in vitro cytotoxicity against some particular human cancer cell lines using the MTT assay during which the compound 4 and 5 depicted potential anticancer behavior after showing IC 50 =19.41 μmol L −1 and 19.27 μmol L −1 against HeLa and MCF-7 cell line, respectively. The Gel electrophoresis demonstrated that steroidal lactone showed strong interaction during the concentration dependent cleavage activity with pBR322 DNA. The molecular docking study suggested the non-covalent bonding of steroidal lactones in minor groove of DNA. The results revealed that the synthesized compounds have better prospectus to act as cancer chemotherapeutic candidates which warrants further in vivo anticancer investigations.

A convenient procedure for the synthesis of 3β-acetoxy

The synthesis of the steroidal imidazole and nickel molybdate based composite membrane is described. The fabricated composite material was characterized by using FT-IR, XRD, PSA and SEM and has been investigated for its functional, diffusive, structural, electrical and optical properties. The SEM showed that membrane has random non-preferential orientation with no visible cracks and appeared to be composed of dense and loose aggregation of small particles. No impurity peak was observed in the XRD pattern showing the single phase composite formation. The IR spectra showed the characteristic absorption peaks of different functional groups present in the composite. It was observed that real impedance decreased with the increase in frequency while AC conductivity gradually increased with the increase in frequency of applied AC due to hopping phenomenon. It was also confirmed that with the increase in frequency, the dielectric constant decreased and became almost constant at high frequencies for both compositions. The UV-vis spectrum of the synthesized composite indicate band gap energy of about 3.1 eV showing a weak blue shift compared to 4.6 eV for the bulk. Due to their optical and electrical properties, nano phase composite is promising candidate for use as selectivity of different cations. *Corresponding Authors: Ayaz Mahmood Dar