Pyridinecarboxaldehydes: Structures, Vibrational Assignments and Molecular Characteristics Using Experimental and Theoretical Methods

Ramesh, G.; Rao, P. Venkata Ramana; Srishailam, K.; Reddy, B. Venkatram

doi:10.1007/s13538-023-01255-3

Cited by 3 publications

(2 citation statements)

References 83 publications

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“…The 3D Molecular Electrostatic Potential (MEP) plot of compound 11 a was obtained using the DFT method with 6‐311++G(d,p) level and is depicted in Figure 7. It provides a visual exhibition of the relative active sites of a molecule and describes the size, shape, chemical reactivity, and charge density of the molecule [50] . As shown in Figure 7, the MEP surface is characterized by different colours red, yellow, green, and blue which indicate the various values of the active sites.…”

Section: Resultsmentioning

confidence: 99%

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Development of New 5‐(Oxazol‐2‐yl)Pyrimidine Derivatives with Promising Anticancer Activities

Shyam Kumar,

Ramesh,

Sridhar

et al. 2023

ChemistrySelect

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A novel series of oxazolyl‐pyrimidine derivatives (11 a–j) have been synthesized and structures were confirmed by spectral data. The synthesized compounds were assessed for cytotoxic profile towards human cervix cancer (SiHa), lung cancer (A549), breast cancer (MCF‐7), and colon cancer (Colo‐205) cell lines by employing MTT assay and using etoposide as the positive control. The heteroaryl compounds having the terminal pyridyl (11 a) and thiazolyl (11 b) groups showed superior cytotoxic potency against cervix and lung cancer cell lines and varying methoxy substituted derivatives 11 c–11 e have excellent to good cytotoxic properties. Compound 11 a and 11 b have IC50 values in the range of 0.01±0.0034 to 0.17±0.059 μM and 0.10±0.038 to 0.66±0.077 μM respectively in the tested cell lines. The selected compounds 11 a and 11 b were studied by molecular docking to assess the binding interactions, binding energies, and possible mechanisms. The in‐silico ADME properties were calculated and all the compounds have the desired properties of drug‐like molecules. The toxicity results indicate that all the compounds are free from toxicity except 11 j, which has high tumorigenic properties. The optimized structure, energies of frontier molecular orbitals, molecular electrostatic potential, and NLO parameters for compound 11 a were determined using DFT/B3LYP level with a 6‐311++G(d,p) basis set.

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Section: Resultsmentioning

confidence: 99%

“…It provides a visual exhibition of the relative active sites of a molecule and describes the size, shape, chemical reactivity, and charge density of the molecule. [50] As shown in Figure 7, the MEP surface is characterized by different colours red, yellow, green, and blue which indicate the various values of the active sites.…”

Section: Dft Computationsmentioning

confidence: 99%

Development of New 5‐(Oxazol‐2‐yl)Pyrimidine Derivatives with Promising Anticancer Activities

Shyam Kumar,

Ramesh,

Sridhar

et al. 2023

ChemistrySelect

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Molecular characteristics of 1-benzhydrylazetidin-3-ol by time-dependent density functional theory analysis

Ravindranath

Rao²,

Srishailam³

et al. 2023

Materials Today: Proceedings

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Quantum Chemical Study for Structure, Electronic and NLO Properties of 2-Amino-4-nitrotoluene and 2-Amino-5-nitrotoluene

Ojha¹,

Ramesh

Reddy

2023

Asian J. Chem.

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Molecular structure, molecular orbital energies; and global reactivity parameters of 2-amino-4-nitrotoluene (2A4NT) and 2-amino-5-nitrotoluene (2A5NT) were studied using DFT/B3LYP/6-311++G(d,p) level of theory. The energy difference between HOMO and LUMO was found to be 3.35 eV and 3.41 eV, respectively. Computed electrophilicity index values (ω = 12.63 and 14.61) demonstrate that the molecules are strong electrophile. The reactive sites and charge distribution of the compounds were analyzed by MEP surface. The non-linear optical activity of title compounds was studied by calculating the values of total dipole moment and mean first order hyperpolarizability. The natural charges of the molecules were obtained from NBO analysis; and the entire atomic charges were acquired by means of Mulliken study. The NMR (13C & 1H) theoretical chemical shifts were predicted by using GIAO approach in DMSO-d6 solvent. The values of energy, oscillator strength and absorption wavelength were computed from the UV-Vis spectra using TD-DFT method.

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Pyridinecarboxaldehydes: Structures, Vibrational Assignments and Molecular Characteristics Using Experimental and Theoretical Methods

Cited by 3 publications

References 83 publications

Development of New 5‐(Oxazol‐2‐yl)Pyrimidine Derivatives with Promising Anticancer Activities

Development of New 5‐(Oxazol‐2‐yl)Pyrimidine Derivatives with Promising Anticancer Activities

Molecular characteristics of 1-benzhydrylazetidin-3-ol by time-dependent density functional theory analysis

Quantum Chemical Study for Structure, Electronic and NLO Properties of 2-Amino-4-nitrotoluene and 2-Amino-5-nitrotoluene

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