Study of the molecular interaction between hormone and anti-cancer drug using DFT and vibrational spectroscopic methods

Saikia, Jyotshna; Devi, Th. Gomti; Karlo, T.

doi:10.1016/j.molstruc.2021.131889

Cited by 20 publications

(2 citation statements)

References 67 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The calculated hyperpolarizability expressed in atomic units (a. u) is converted into electrostatic units (e. s. u) (1 a. u = 8.639 × 10 −33 ) as shown in Table 3 .The hyperpolarizability for Baricitinib is found to be 1.51 × 10 −30 esu which is 7.76 times greater than the standard prototype material urea (0.1947 × 10 −30 ) [19] , [20] . It indicates the potential NLO application of the molecule.…”

Section: Resultsmentioning

confidence: 99%

DFT study on the structural and chemical properties of Janus kinase inhibitor drug Baricitinib

Sonia

Devi

Karlo

2022

Materials Today: Proceedings

Self Cite

View full text Add to dashboard Cite

Section: Resultsmentioning

confidence: 99%

DFT study on the structural and chemical properties of Janus kinase inhibitor drug Baricitinib

Sonia

Devi

Karlo

2022

Materials Today: Proceedings

Self Cite

View full text Add to dashboard Cite

“…DFT calculations [ 39 ] were used to optimize the ground state geometries, with B3LYP as functional correlation and 6-31G* as a basis set [ 39 , 40 ]. It is important to determine the electronic properties of the compound as chemical reactivity and stability of compound depend on electron density, DFT is a theoretical approach which provide precise assumptions on the electronic behaviour of the compound [ 41 , 42 ]. The initial structures were completely optimized using Guassian 09W software [ 43 ].…”

Section: Methodsmentioning

confidence: 99%

Acetophenone-Based 3,4-Dihydropyrimidine-2(1H)-Thione as Potential Inhibitor of Tyrosinase and Ribonucleotide Reductase: Facile Synthesis, Crystal Structure, In-Vitro and In-Silico Investigations

Saeed

Ejaz

Khalid

et al. 2022

IJMS

View full text Add to dashboard Cite

The acetophenone-based 3,4-dihydropyrimidine-2(1H)-thione was synthesized by the reaction of 4-methylpent-3-en-2-one (1), 4-acetyl aniline (2) and potassium thiocyanate. The spectroscopic analysis including: FTIR, 1H-NMR, and single crystal analysis proved the structure of synthesized compound (4), with the six-membered nonplanar ring in envelope conformation. In crystal structure, the intermolecular N–H ⋯ S and C–H ⋯ O hydrogen bonds link the molecule in a two-dimensional manner which is parallel to (010) the plane enclosing R22 (8) and R22 (10) ring motifs. After that, the Hirshfeld surfaces and their related two-dimensional fingerprint plots were used for thorough investigation of intermolecular interactions. According to Hirshfeld surface analysis, the most substantial contributions to the crystal packing are from H ⋯ H (59.5%), H ⋯ S/S ⋯ H (16.1%), and H ⋯ C/C ⋯ H (13.1%) interactions. The electronic properties and stability of the compound were investigated through density functional theory (DFT) studies using B3LYP functional and 6-31G* as a basis set. The compound 4 displayed the high chemical reactivity with chemical softness of 2.48. In comparison to the already reported known tyrosinase inhibitor, the newly synthesized derivatives exhibited almost seven-fold better inhibition of tyrosinase (IC50 = 1.97 μM), which was further supported by molecular docking studies. The compound 4 inside the active pocket of ribonucleotide reductase (RNR) exhibited a binding energy of −19.68 kJ/mol, and with mammalian deoxy ribonucleic acid (DNA) it acts as an effective DNA groove binder with a binding energy of −21.32 kJ/mol. The results suggested further exploration of this compound at molecular level to synthesize more potential leads for the treatment of cancer.

show abstract

Theoretical methods for physical characterization of nanostructures

Pandey,

Awasthi,

Deswal

et al. 2025

Advances in Nanostructures

View full text Add to dashboard Cite

Study of the molecular interaction between hormone and anti-cancer drug using DFT and vibrational spectroscopic methods

Cited by 20 publications

References 67 publications

DFT study on the structural and chemical properties of Janus kinase inhibitor drug Baricitinib

DFT study on the structural and chemical properties of Janus kinase inhibitor drug Baricitinib

Acetophenone-Based 3,4-Dihydropyrimidine-2(1H)-Thione as Potential Inhibitor of Tyrosinase and Ribonucleotide Reductase: Facile Synthesis, Crystal Structure, In-Vitro and In-Silico Investigations

Theoretical methods for physical characterization of nanostructures

Contact Info

Product

Resources

About