Functional characterization of two chalcone isomerase (CHI) revealing their responsibility for anthocyanins accumulation in mulberry.

Synthesis and characterization of chitosan silver nanoparticle decorated with benzodioxane coupled piperazine as an effective anti-biofilm agent against MRSA: A validation of molecular docking and dynamics.

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In Silico Analysis of Protein-Protein Interaction Between Resistance and Virulance Protein during Leaf Rust Disease in Wheat (Triticumaestivum L.)

In December 2019, a new type of SARS corona virus emerged from China and caused a globally pandemic corona virus disease (COVID-19). This highly infectious virus has been named as SARS-CoV-2 by the International Committee of the Taxonomy of Viruses. It has severely affected a large population and economy worldwide. Globally various scientific communities have been involved in studying this newly emerged virus and is lifecycle. Multiple diverse studies are in progress to design novel therapeutic agents, in which understanding of interactions between the target and drug ligand is a significant key for this challenge. Structures of proteins involved in the life cycle of the virus have been revealed in RCSB PDB by researchers. In this study, we employed molecular docking study of 4-Acetamido-3-nitrobenzoic acid (ANBA) with corona virus proteins (spike protein, spike binding domain with ACE2 receptor and Main protease, RNA-dependent RNA polymerase). Single crystal X-ray analysis and density functional theory calculations were carried out for ANBA to explore the structural and chemical-reactive parameters. Intermolecular interactions which are involved in the ligand-protein binding process are validated by Hirshfeld surface analysis. To study the behaviour of ANBA in a living organism and to calculate the physicochemical parameters, ADMET analysis was done using SwissADME and Osiris data warrior tools. Further, Toxicity of ANBA was predicted using pkCSM online software. Based on the molecular docking analysis, we introduce here a potent drug molecule that binds to the COVID-19 proteins.Communicated by Ramaswamy H. Sarma.

4-acetamido-3-nitrobenzoic acid - structural, quantum chemical studies, ADMET and molecular docking studies of SARS-CoV2.

Methyl salicylate affects the lipophilic and hydrophilic antioxidant capacities of apricot by regulating carotenoid biosynthesis and phenolic metabolism.

Chalcone synthase (CHS) and chalcone isomerase (CHI) plays a major role in the biosynthesis of flavonoid in plants. In this study, we made extensive bioinformatics analysis to gain functional and structural insight into PeCHS and PeCHI proteins. The phylogenetic distribution of PeCHS and PeCHI genes encoding proteins demonstrated the close evolutionary relationship with different CHS and CHI proteins of other dicot plants. MicroRNA target analysis showed miR169n and 3p miR5053 targeting PeCHS gene while miR169c-3p and miR4248 are targeting PeCHI gene, respectively. Three-dimensional structural models of PeCHS and PeCHI proteins were elucidated by homology modeling with Ramachandran plots showing the excellent geometry of the proteins structure. Molecular docking revealed that cinnamoyl-coa and naringenin chalcone substrates are strongly bound to PeCHS and PeCHI proteins, respectively. Finally, molecular dynamics (MD) simulation for 30 ns, further yielded stability checks of ligands in the binding pocket and behavior of protein complexes. Thus MD simulation and interaction fraction analysis showed the stable conformation of PeCHS and PeCHI proteins with their respective substrates during theee simulation. Our study provides first-hand structural prospective of PeCHS and PeCHI proteins towards understanding the mechanism of flavonoid biosynthetic pathway in P. emblica.

Swaroopa Nand Chaubey

Papers

Homology modeling and molecular dynamics based insights into Chalcone synthase and Chalcone isomerase in Phyllanthus emblica L.