Investigation on structural, spectroscopic, DFT, biological activity and molecular docking simulation of essential oil Gamma-Terpinene
Density functional theory (DFT) quantum chemical computations were used to explore the
structural and spectroscopic characteristics of the Gamma terpinene molecule in this study …
structural and spectroscopic characteristics of the Gamma terpinene molecule in this study …
Docking simulation and ADMET prediction based investigation on the phytochemical constituents of Noni (Morinda citrifolia) fruit as a potential anticancer drug
Morinda citrifolia is a traditional plant used in Asian and African countries for its wide
nutraceutical and therapeutic effects for the treatment of various ailments. The fruit of M …
nutraceutical and therapeutic effects for the treatment of various ailments. The fruit of M …
Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERα) of breast cancer through a triple hybrid computational methodology
Breast cancer (Bc a) is the prominent, most commonly detected, and the leading cause of
mortality among women. Estrogen receptor alpha (ERα) is considered an important receptor …
mortality among women. Estrogen receptor alpha (ERα) is considered an important receptor …
Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential
YS Mary, PB Miniyar, YS Mary, KS Resmi… - Journal of Molecular …, 2018 - Elsevier
Local reactivity properties and potential for application in new pharmaceutical compounds
have been addressed for the three newly synthetized oxadiazole derivatives (2-(5-(2 …
have been addressed for the three newly synthetized oxadiazole derivatives (2-(5-(2 …
Theoretical investigation on the reactive and interaction properties of sorafenib–DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation
Hepatocellular carcinoma is one of the severe types of malignancy characterized by rapid
tumor growth and is mostly found in the last stage of very advanced tumor formation. In this …
tumor growth and is mostly found in the last stage of very advanced tumor formation. In this …
Molecular structure, vibrational spectra, NMR, UV, NBO, NLO, HOMO-LUMO and molecular docking of 2-(4, 6-dimethyl-1-benzofuran-3-yl) acetic acid (2DBAA) …
This paper reports the experimental and theoretical FT-IR, FT-Raman, 1 H NMR, 13 C NMR
and UV–Vis spectral studies on 2-(4, 6-dimethyl-1-benzofuran-3-yl) acetic acid (2DBAA) …
and UV–Vis spectral studies on 2-(4, 6-dimethyl-1-benzofuran-3-yl) acetic acid (2DBAA) …
Synthesis, characterization, DFT analysis and docking studies of a novel Schiff base using 5-bromo salicylaldehyde and β-alanine
Abstract Poly (ADP-ribose) polymerase-1 (PARP-1) is a DNA-dependent enzyme, forming
part of ADP-ribosyltransferase family. Although some PARP inhibitors find therapeutical …
part of ADP-ribosyltransferase family. Although some PARP inhibitors find therapeutical …
Theoretical studies on the structure and various physico-chemical and biological properties of a terphenyl derivative with immense anti-protozoan activity
Theoretical calculations at the B3LYP/CC-pVDZ level were used to find the IR, Raman, VCD,
and various molecular properties of a terphenyl derivative. Experimental and theoretical …
and various molecular properties of a terphenyl derivative. Experimental and theoretical …
1,3,4-Oxadiazole N-Mannich Bases: Synthesis, Antimicrobial, and Anti-Proliferative Activities
The reaction of 5-(3, 4-dimethoxyphenyl)-1, 3, 4-oxadiazole-2 (3 H)-thione 3 with
formaldehyde solution and primary aromatic amines or 1-substituted piperazines, in ethanol …
formaldehyde solution and primary aromatic amines or 1-substituted piperazines, in ethanol …
Synthesis of 5-(5-methyl-benzofuran-3-ylmethyl)-3H-[1, 3, 4] oxadiazole-2-thione and investigation of its spectroscopic, reactivity, optoelectronic and drug likeness …
This paper reports the synthesis of 5-(5-methyl-benzofuran-3-ylmethyl)-3H-[1, 3, 4]
oxadiazole-2-thione (5MBOT) and characterization by FT-IR, FT-Raman, 1 H NMR, 13 C …
oxadiazole-2-thione (5MBOT) and characterization by FT-IR, FT-Raman, 1 H NMR, 13 C …