Green and Regioselective Approach for the Synthesis of 3-Substituted Indole Based 1,2-Dihydropyridine and Azaxanthone Derivatives as a Potential Lead for SARS-CoV-2 and Delta Plus Mutant Virus: DFT and Docking Studies.

Great attempts have been done for the development of novel antiviral compounds against SAR-CoV-2 to end this pandemic situation and save human society. Herewith, we have synthesized 3-substituted indole/2-substituted pyrrole 1,2-dihydropyridine and azaxanthone scaffolds using simple, commercially available starting materials in a one-pot, green, and regioselective manner. Further, the regioselectivity of product formation was confirmed by various studies such as controlled experiments, density functional theory (DFT), Mulliken atomic charge, and electrostatic potential (ESP) surface.

Acetylene containing 2-(2-hydrazinyl)thiazole derivatives: design, synthesis, and and evaluation of antimycobacterial activity against .

resistance to commercially available drugs is increasing day by day. To address this issue, various strategies were planned and are being implemented. However, there is a need for new drugs and rapid diagnostic methods.

Isolation and biological evaluation 7-hydroxy flavone from L: insights from extensive , DFT, molecular docking and molecular dynamics simulation studies.

The flavonoid based 7-hydroxy flavone (PubChem CID: 5281894; molecular formula: CHO) molecule has been isolated for the first time from the methanolic extract from the leaves of L. in the tropical mangrove ecosystem of Andaman and Nicobar Islands (ANI), India. The molecular structure of bioactive compound was characterized by spectroscopic analysis, including FT-IR, H, C NMR spectroscopy and ESI-HRMS and elucidated as 7-hydroxy flavone.

Biological evaluation of gallic acid and quercetin derived from : insights from extensive and studies.

Gallic acid (PubChem CID: 370) and quercetin (PubChem CID: 5280343) are major phenolic compounds in many mangrove plants that have been related to health cure. In the present study, the active fractions namely gallic acid ( and quercetin ( were isolated from the methanolic extract of leaves of in a Tropical mangrove ecosystem of Andaman and Nicobar Island (ANI), India. The chemical structures were determined by spectroscopic analysis: Fourier-Transform Infrared spectroscopy (FT-IR), H, C Nuclear Magnetic Resonance (NMR) spectroscopy, and High-resolution mass spectrometry (HRMS).

Metal-Free and Regioselective Synthesis of Substituted and Fused Chromenopyrrole Scaffolds the Divergent Reactivity of α-Azido Ketones in Water.

A green and simple approach was developed for the regioselective synthesis of structurally diverse chromenopyrrole frameworks from 3-formylchromones, active methylenes, and α-azido ketones using piperidine as a catalyst in the aqueous medium through a tandem one-pot multicomponent reaction. Further, the synthesized pyrrole framework was successfully converted into biologically significant 6-azaindole derivatives in a simple synthetic transformation. An exciting feature of this synthetic protocol is that the reaction mechanism and formation of the products depend on the nature of the active methylene used.

Crystal structure of 2-methyl-amino-3-nitro-4-p-tolyl-pyrano[3,2-c]chromen-5(4H)-one.

In the racemic title compound, C20H16N2O5, the pyran ring adopts a shallow envelope conformation, with the stereogenic C atom displaced from the other atoms by 0.273 (2) Å. The dihedral angle between the fused-ring system and the pendant p-tolyl group is 87.

Crystal structure of 4-(4-meth-oxy-phen-yl)-7,7-dimethyl-2-methyl-amino-3-nitro-7,8-di-hydro-4H-chromen-5(6H)-one.

In the title compound, C19H22N2O5, the six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation with the dimethyl-substituted C atom as the flap. The pyran ring has a flat-boat conformation. The meth-oxy-phenyl ring is orthogonal to the mean plane of the chromene moiety, with a dihedral angle of 89.

7,7-Dimethyl-2-methyl-amino-4-(4-methyl-phenyl)-3-nitro-7,8-di-hydro-4H-chromen-5(6H)-one.

In the title compound, C19H22N2O4, the six-membered cyclo-hexenone ring of the chromene unit adopts an envelope conformation, with the dimethyl-substituted C atom as the flap, while the pyran ring has a boat conformation. These two mean planes are inclined to one another by 6.65 (13)°·The benzene ring is normal to the 4H-chromene moiety mean plane, making a dihedral angle of 89.

4-(4-Bromo-phen-yl)-7,7-dimethyl-2-methyl-amino-3-nitro-7,8-di-hydro-4H-chromen-5(6H)-one including an unknown solvate.

In the title compound, C18H19BrN2O4, the chromene unit is not quite planar (r.m.s.

2-Amino-6-(piperidin-1-yl)-4-p-tolyl-pyridine-3,5-dicarbo-nitrile.

In the title compound, C19H19N5, the piperidine ring adopts a chair conformation. The pyridine ring is essentially planar, with a maximum deviation of 0.039 (2) Å for a C atom substituted with a carbonitrile group.

(4S*)-2-Methyl-amino-3-nitro-4-(4-nitro-phen-yl)-5,6,7,8-tetra-hydro-4H-chromen-5-one.

The title compound, C16H15N3O6, is asymmetric with a chiral centre located in the pyran ring and crystallizes as a racemate. The six-membered carbocyclic ring adopts an envelope conformation with the central CH2 C atom as the flap. The amine N atom deviates from the mean plane of the pyran ring by 0.

rac-4-(4-Chloro-phen-yl)-2-methyl-amino-3-nitro-5,6,7,8-tetra-hydro-4H-chromen-5-one.

The title compound, C16H15ClN2O4, contains a chiral centre and crystallizes as a racemate. The methyl-ene group β-positioned to the carbonyl group is partially (21%) disordered. It flips to the opposite sides of the corresponding six-membered carbocycle by -0.

4-(4-Bromo-phen-yl)-2-methyl-amino-3-nitro-5,6,7,8-tetra-hydro-4H-chromen-5-one.

In the title compound, C16H15BrN2O4, the six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation with the disordered methyl-ene C atom as the flap. The pyran ring is almost orthogonal to the chloro-phenyl ring, making a dihedral angle of 87.11 (12)°.

2-Amino-4-(4-chloro-phen-yl)-6-(pyrrolidin-1-yl)pyridine-3,5-dicarbonitrile.

In the title compound, C(17)H(14)ClN(5), two C atoms and their attached H atoms of the pyrrolidine ring are disordered over two sets of sites with an occupancy ratio of 0.638 (10):0.362 (10).

2-Amino-6-(pyrrolidin-1-yl)-4-p-tolyl-pyridine-3,5-dicarbonitrile.

In the title compound, C(18)H(17)N(5), the pyrrolidine ring adopts an envelope conformation. The pyrrolidine ring is disordered over two sets of sites with occupancy factors of 0.648 (6) and 0.