Coumarin derivatives as promising antibacterial agent(s)

Nowadays, bacterial infections epitomize significant health threats globally with an increased morbidity and mortality. Most contemporary antibacterial agents are resisted by pathogenic bacteria - the multidrug resistant (MDR) bacterial strains arising from cross resistances operative in natural bacterial consortia inside human body and in environments. Consequently, the development of newer potential drug candidate(s) is required against the broad spectrum of MDR bacteria. Indeed, the phytochemical coumarin and its derivatives had been reported with broad biological inhibitory properties, including antibacterial activities. In this review, several methods of synthetic strategies of coumarin derivatives as antibacterials were considered with individual schematic compounds by structure-activity relationship (SAR) studies as essential corollaries. Overall, substituents at positions C-3 and C-4 of coumarin are coveted for the development of newer antibacterial agents.     

Green Synthetic Approach: An Efficient Eco-Friendly Tool for Synthesis of Biologically Active Oxadiazole Derivatives

Green synthetic protocol refers to the development of processes for the sustainable production of chemicals and materials. For the synthesis of various biologically active compounds, energy-efficient and environmentally benign processes are applied, such as microwave irradiation technology, ultrasound-mediated synthesis, photo-catalysis (ultraviolet, visible and infrared irradiation), molecular sieving, grinding and milling techniques, etc. Thesemethods are considered sustainable technology and become valuable green protocol to synthesize new drug molecules as theyprovidenumerous benefits over conventional synthetic methods.Based on this concept, oxadiazole derivatives are synthesized under microwave irradiation technique to reduce the formation of byproduct so that the product yield can be increased quantitatively in less reaction time. Hence, the synthesis of drug molecules under microwave irradiation follows a green chemistry approach that employs a set of principles to minimize or remove the utilization and production of hazardous toxic materials during the design, manufacture and application of chemical substances.This approach plays a major role in controlling environmental pollution by utilizing safer solvents, catalysts, suitable reaction conditions and thereby increases the atom economy and energy efficiency. Oxadiazole is a five-membered heterocyclic compound that possesses one oxygen and two nitrogen atoms in the ring system.Oxadiazole moiety is drawing considerable interest for the development of new drug candidates with potential therapeutic activities including antibacterial, antifungal, antiviral, anticonvulsant, anticancer, antimalarial, antitubercular, anti-asthmatic, antidepressant, antidiabetic, antioxidant, antiparkinsonian, analgesic and antiinflammatory, etc. This review focuses on different synthetic approaches of oxadiazole derivatives under microwave heating method and study of their various biological activities.     

Palladium‐Catalyzed CH Activation of N‐Allyl Imines: Regioselective Allylic Alkylations to Deliver Substituted Aza‐1,3‐Dienes

A new mode of activation of an imine via a rare aza‐substituted π‐allyl complex is described. Palladium‐catalyzed C(sp³)? H activation of the N‐allyl imine and the subsequent nucleophilic attack by the α‐alkyl cyanoester produced the 1‐aza‐1,3‐diene as the sole regioisomer. In contrast, nucleophilic attack by the α‐aryl cyanoester exclusively delivered the 2‐aza‐1,3‐diene, which was employed in an inverse‐electron‐demand Diels–Alder reaction for heterobiaryl synthesis.     

Provably secure dynamic identity-based three-factor password authentication scheme using extended chaotic maps

With the aim of guaranteeing secure communication through public networks, three-factor password authentication (TF-PWA) scheme plays a key role in many internet applications. Since in TF-PWA scheme, the communicating entities can mutually authenticate each other and generate a shared session key, which will be used for secure exchange of messages in succeeding communication among them. As a result, the TF-PWA schemes gain enormous consideration in recent years. More recently, due to light-weight features of the extended chaotic map, it is also extensively applied in designing of public key encryption, key agreement, image encryption, S-box, hash function, digital signature, password authentication, etc. The aim of this paper was to design a dynamic identity-based three-factor password authentication scheme using extended chaotic map (ECM-TF-PWA) in the random oracle model. The proposed scheme is provably secure based on the intractability assumption of chaotic map-based Diffie–Hellman problem. The informal security analysis gives the evidence that our scheme protects all attacks and provides functionality attributes that are needed in a three-factor authentication system. Besides, the performance discussion shows that our scheme performs better than others in respect of computation and communication cost.     

Effects of quenching on the morphology and crystal structure of ZnO nanostructures

Zinc oxide nanostructures were prepared by a simple wet chemical procedure using zinc acetate and sodium hydroxide as precursors. The process was subjected to quenching treatment and the effect of the treatment on the formation of the nanostructures was studied using atomic force and scanning electron microscopies. The change in crystal structure of the nanostructures due to quenching was studied using an X-ray diffractometry that established that physical and structural properties of the nanostructures were largely influenced by the quenching treatment.     

Ab initio multireference investigation of disjoint diradicals: singlet versus triplet ground states

We present improved virtual orbital (IVO) complete active space (CAS) configuration interaction (IVO‐CASCI) and IVO‐CASCI‐based multireference Møller–Plesset perturbation theory (MRMPPT) calculations with an aim to elucidate the electronic structure of tetramethyleneethane (TME) in its lowest singlet and triplet state and to quantify their order and extent of splitting. The potential surfaces of singlet and triplet states for the twisting of TME are also studied. We found that the triplet state is higher in energy than the singlet one in the whole range of twisting angles with the energy gap minimum at a twisting angle of about 45°. Harmonic vibrational frequencies of TME have also been calculated for both the states. We also report the ground to first excited triplet state transition energies. Our results are analyzed with respect to the results available in the literature to illustrate the efficacy of our methods employed. We also demonstrate that the spin character of the ground state of disjoint, TME‐like diradicals can be manipulated by using appropriate selection of annulenic spacer to separate the allyl groups of TME.     

Total synthesis of stagonolide B

Asymmetric total synthesis of nonenolide stagonolide-B has been presented in this Letter. The main highlight of our synthetic strategy is the application of hydroxynitrile lyase (ParsHNL) mediated asymmetric synthesis of cyanohydrin, Sharpless asymmetric dihydroxylation, cross metathesis (CM) reaction, stereoselective Keck allylation reaction and Yamaguchi macrolactonization at a late stage enables us to achieve the synthesis of the target molecule in an efficient way.     

Theoretical study of photodetachment processes of anionic boron clusters. I. Structure

Photo-induced electron detachment spectroscopy of anionic boron clusters, B(4)(-) and B(5)(-), is theoretically investigated by performing electronic structure calculations and nuclear dynamics simulations. While the electronic potential energy surfaces (X(1)A(g), ?(3)B(2u), b(3)B(1u), ?(1)B(2u), c(3)B(2g), and B(1)B(2g) of neutral B(4) and X(2)B(2), ?(2)A(1), B(2)B(2), C(2)A(1), D(2)B(1), and E(2)A(1) of neutral B(5)) and their coupling surfaces are constructed in this paper, the details of the nuclear dynamics on these electronic states are presented in Paper II. Electronic structure calculations are carried out at the complete active space self-consistent field-multi-reference configuration interaction level of theory employing the correlation consistent polarized valance triple zeta basis set. Using the calculated electronic structure data suitable vibronic Hamiltonians are constructed utilizing a diabatic electronic basis and displacement coordinates of the normal vibrational modes. The theoretical results are discussed in relation to those recorded in recent experiments.