A new sesquiterpene lactone from Bombax malabaricum

A new sesquiterpene lactone, 5-isopropyl-3-methyl-2,4,7-trimethoxy-8,1-naphthalene carbolactone (1) together with a known naphthoquinone, 8-formyl-7-hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone (2) were isolated from the root bark of Bombax malabaricum. The structures of these two compounds were established by extensive one- and two-dimensional (1D- and 2D)-NMR spectral studies.     

Drug repositioning for anti-tuberculosis drugs: an in silico polypharmacology approach

Molecular Diversity - Development of potential antitubercular molecules is a challenging task due to the rapidly emerging drug-resistant strains of Mycobacterium tuberculosis (M.tb)....     

Synthesis of benzimidazoles/benzothiazoles by using recyclable,magnetically separable nano-Fe<Subscript>2</Subscript>O<Subscript>3</Subscript> in aqueous medium

An efficient, simple, ecofriendly and cost-effective method has been developed for the synthesis of benzimidazole/benzothiazole derivatives by a two-component reaction, involving 1,2-diamino benzene/2-amino thiophenol and substituted aromatic aldehydes using recyclable nano-Fe₂O₃ catalyst (10 mol%) in water afforded with excellent yields (75–85%). The most important feature of this protocol is short reaction times, high yields, aqueous reaction medium, efficient recycling and high stability of the catalyst.     

Molecular property diagnostic suite (MPDS): Development of disease-specific open source web portals for drug discovery$

Abstract

Molecular property diagnostic suite (MPDS) is a Galaxy-based open source drug discovery and development platform. MPDS web portals are designed for several diseases, such as tuberculosis, diabetes mellitus, and other metabolic disorders, specifically aimed to evaluate and estimate the drug-likeness of a given molecule. MPDS consists of three modules, namely data libraries, data processing, and data analysis tools which are configured and interconnected to assist drug discovery for specific diseases. The data library module encompasses vast information on chemical space, wherein the MPDS compound library comprises 110.31 million unique molecules generated from public domain databases. Every molecule is assigned with a unique ID and card, which provides complete information for the molecule. Some of the modules in the MPDS are specific to the diseases, while others are non-specific. Importantly, a suitably altered protocol can be effectively generated for another disease-specific MPDS web portal by modifying some of the modules. Thus, the MPDS suite of web portals shows great promise to emerge as disease-specific portals of great value, integrating chemoinformatics, bioinformatics, molecular modelling, and structure- and analogue-based drug discovery approaches.     

A new coumestan from Tephrosia calophylla

A new coumestan, tephcalostan (1) has been isolated from the whole plant of Tephrosia calophylla BEDD. together with two known flavonoids, 7-O-methylglabranin (2) and kaempferol 3-O-beta-D-glucopyranoside (3). The structure of tephcalostan was elucidated as 5'-(R)-8, 9-methylenedioxy-5'-isopropenyl-4', 5'-dihydrofurano[2', 3':2, 3]coumestan by extensive one-and two-dimensional (1D- and 2D-)-NMR techniques including (1)H-(1)H correlation spectroscopy (COSY), heteronuclear single quantum coherence (HSQC), heteronuclear multiple bond connectivity (HMBC) and nuclear Overhauser enhancement spectroscopy (NOESY) experiments.     

Solvent‐Free One‐Pot Synthesis of Amidoalkyl Naphthols Catalyzed by Silica Sulfuric Acid

An efficient, inexpensive, and mild method for the synthesis of amidoalkyl naphthols, catalyzed by ‘silica sulfuric acid’ (SSA), was elaborated under solvent‐free conditions at room temperature. Various amidoalkyl naphthols were synthesized in high yields from aromatic or aliphatic aldehydes, α‐ or β‐naphthols, and amides or urea or thiourea.