Spectroscopic characterization, DFT studies, molecular docking and cytotoxic evaluation of 4‐nitro‐indole‐3‐carboxaldehyde: A potent lung cancer agent

Abstract

The 4-nitro-1H-indole-carboxaldehyde (NICA) molecule was characterized experimentally using FT-IR, FT-Raman and UV-Vis spectra, and it was studied theoretically using DFT calculations. The optimized structure of the NICA molecule was determined by DFT calculations using B3LYP functional with cc-pVTZ basis set. The electron localization function (ELF) and local orbital localizer (LOL) studies were performed to visualize the electron delocalization in the molecule. The experimental and theoretical wavenumbers of the title molecule were assigned using VEDA 4.0 program. The charge delocalization and stability of the title molecule were investigated using natural bond orbital (NBO) analysis. Frontier molecular orbitals (FMOs) and related molecular properties were calculated. UV-Vis spectrum was calculated theoretically and validated experimentally. The reactive sites of the molecule were studied from the MEP surface and Fukui function analysis. The molecular docking analysis reveals that the NICA ligand shows better inhibitory activity against RAS, which causes lung cancer. The in vitro cytotoxic activity of the molecule against human lung cancer cell lines (A549) was determined by MTT assay. Thus, the NICA molecule can be used as a potential candidate for the development of the drug against lung cancer.

Formulation and evaluation of a smart drug delivery system of 5-fluorouracil for pH-sensitive chemotherapy

“…The 5-FU molecule displays anticancer activity with the IC 50 value of 40.7 μg/mL, while the anticancer activity is found to increase in 5-FU loaded HMSNs (IC 50 = 31.3 μg/mL) and enhanced in PDA coated 5-FU loaded HMSNs (PdF4a) with the IC 50 value of 20.29 μg/mL. The above results show that drug loading in HMSN and PDA coating thereafter aids cellular uptake of the 5-FU drug of interest and allows targeted drug delivery [ 19 , 21 ].

Figure 11 Microscopic observations of In vitro cytotoxicity with free 5-FU, 5-FU loaded HMSN and PDA coated 5-FU loaded HMS solution.

…”

“…Once the electric field was applied, the particles move towards either the anode or cathode depending on whether the surfaces are positively or negatively charged. The direction of the motion indicates a positive or negative charge [ [17] , [18] , [19] ].…”

“…Cultured cell lines were kept at 37 °C in a humidified 5% CO 2 incubator (Galaxy® 170 Eppendorf, Germany). The viability of cells was evaluated by direct observation of cells by an inverted phase-contrast microscope and followed by the MTT assay method [ [4] , [20] , [21] , [19] , [22] , [23] , [24] , [25] ].…”

Synthesis, Spectroscopic (FT‐IR, FT‐Raman), Electronic Properties and Molecular Docking Studies of 1‐(2, 6‐dibromo‐4‐methyl‐phenoxymethyl)‐benzo[f]chromen‐3‐one

“…The Fukui function also specifies the more reactive regions and least reactive regions in a molecule toward specific chemical activity. [48] The energies of the N, NÀ 1, and N + 1 species of the molecule are calculated by the DFT/B3LYP/6-311 + + G (d, p) basis set. Mulliken atomic charge values of the DBMPBC is calculated and listed in Table 3.…”

Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile

“…Molecular docking not only addresses the active drug reaction site, but also its binding affinity and other biological effects [50,51]. The computational molecular docking was implemented to establish the binding conformations, binding energies, binding affinity, inhibition constants [52], of the 5B3N2C ligand with target protein.…”