Volume 135, All articles
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Article ID 0007 Published: 18 January 2023
DIPEN BISWAKARMA NILANJAN DEY SANTANU BHATTACHARYA
A pyrene-based amphiphilic probe has been synthesized, which can form a thixotropic hydrogel in the aqueous medium. The biocompatible hydrogel was involved in the thermoresponsive, sustainable delivery of two anticancer drugs, Doxorubicin (DOX) and Mitoxantrone (MT). Moreover, the DOX-loaded hydrogel could kill cancer cells more efficiently than the free drug.
Article ID 0006 Published: 18 January 2023
REBAZ ANWAR OMAR PELIN KOPARIR KAMURAN SARAC METIN KOPARIR DAMIR A SAFIN
A novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2H-chromen-2-one (1) is reported. The structure and electronic properties of 1 were examined by the DFT calculations. ADMET properties of 1 were also evaluated. Molecular docking and molecular dynamics simulations were applied to study interactions of 1 with a series of the SARS-CoV-2 proteins.
Article ID 0005 Published: 12 January 2023
Hydrophobic Hydration: A Theoretical Investigation of Structure and Dynamics
KAMBHAM DEVENDRA REDDY RAJIB BISWAS
The hydrophobicity-induced alterations of water structural and dynamical properties are investigated using solvation shell decomposition. We observe the slower relaxation of selected water molecules staying longer time in methane first solvation shell. We find enhanced structural order in the methane first solvation shell and some dangling water molecules.
Article ID 0004 Published: 9 January 2023
BHAGWAT R PATIL NAVNATH T HATVATE ATUL H BARI DIPAK V PINJARI ANIRUDDHA B PANDIT
SYNOPSIS An efficient, eco-friendly, and recyclable Indion 190 catalyst was used to prepare novel benzoxazole derivatives of various aldehydes and o-aminocardanol under ultrasonic irradiation (US). A short reaction time, higher yields, easy workup, and tolerability toward the variety of functional groups are the present method's key advantages, which give economic and ecological rewards.
Article ID 0003 Published: 2 January 2023
LAKSHMINARAYANA SATHAM CHENIKKAYALA SIVA SANKARA SHWETA BHAGAT IRISHI N N NAMBOOTHIRI
The DABCO-mediated reaction of nitroalkylideneoxindoles with alkylidenemalononitriles provides [3+2] annulation products with high regio- and stereoselectivity. The reaction involves a cascade γ-selective intermolecular vinylogous Michael addition and an intramolecular Michael addition and leads to dispiro-bis-oxindoles bearing three contiguous chiral centers. DFT calculations support the experimental results.
Article ID 0002 Published: 26 December 2022
POONAM KUMARI SAVITA KHATRI PRATIBHA AHLAWAT POOJA HOODA V B TAXAK S P KHATKAR RAJESH KUMAR
Synopsis: Metal complexes containing ligand β-keto carboxylic acid and europium metal were synthesized. The synthesized complexes were characterised through NMR, IR spectroscopy. The high thermal stability of complexes was determined through TGA data. Photoluminescent properties were studied through emission, excitation and decay time. The synthesized complexes lie in red region of the CIE graph.
Article ID 0001 Published: 21 December 2022 Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
BSinGe4-n + (n =0-2): prospective systems containing planar tetracoordinate boron (ptB)
PRASENJIT DAS PRATIM KUMAR CHATTARAJ
Density functional theory (DFT) based computation predicts the presence of a planar tetracoordinate boron (ptB) in the global minimum energy structures of BSinGe4−n+ (n = 0−2) systems. The systems are kinetically stable and show σ- and π- electronic delocalization.
Volume 135, 2023
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