Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration-resistant prostate cancer chemotherapeutic agent

Chemical Physics Impact, Journal Year: 2022, Volume and Issue: 5, P. 100091 - 100091

Published: June 28, 2022

Prostate cancer that is resistant to castration has been a prominent health challenge in the lives of men, particularly older men. This study looks at spectroscopic properties, density functional theory (DFT) calculations, and molecular docking chemical N-(1H-pyrrol-2-yl) methylene)-4-methylaniline(PMMA) order see if it can be used as chemotherapeutic medication for treatment castration-resistant prostate cancer(CRPC). The frontier orbitals (FMO), Fukui reactivity functions, non-linear optics (NLO), natural bond (NBO) were investigated further using DFT 6–311++G (d, p) with five different (B3LYP, B3PW91, ɷB97XD, PBEPBE, M06–2X) investigation studied structural properties. experimental theoretical vibration analysis synthesized molecule employing investigations solvents B3PW91/6–311++G found good agreement. results three proteins (4XVE, 1XF0, 5Y8Y) PMMA showed binding affinities when compared standard drug (Darolutamide) (DLA). indicated have an excellent potential CRPC.

Language: Английский

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Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO)

Materials Today Communications, Journal Year: 2022, Volume and Issue: 32, P. 103946 - 103946

Published: July 6, 2022

Language: Английский

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Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment

Chemical Physics Impact, Journal Year: 2022, Volume and Issue: 4, P. 100076 - 100076

Published: May 14, 2022

This research aims to synthesize four compounds (CMP1, CMP2, CMP3 and CMP4) determine their suitability for the formulation of drugs treatment sleeping sickness caused by Trypanosoma cruzi, a vector-borne parasitic disease, commonly referred as sickness. The synthesized azo dyes have been spectroscopically analyzed using UV–vis FT-IR techniques along with detailed functional groups comparison through vibrational assignment. All theoretical computation was carried out within framework density theory (DFT) at B3LYP/ 6–311++G(d) method molecular properties such frontier orbital (FMO), natural bond (NBO), nonlinear optics (NLO), condensed fukui function, Total state (TDOS) evaluated. results HOMO-LUMO energy analysis indicate that CMP4 possesses largest gap 3.327 eV compared rest has highest stability. For NBO analysis, CMP1 showed its stabilization 1243.14 kcal/mol, CMP2 47,120.45 694.91 9471.63 kcal/mol. NLO shows dipole moment 10.59D lowest 2.5435D. ligands exhibited higher binding affinities 3ick 5qq5 which suggest formation stable complex this protein standard drug. Therefore, electronic structure docking investigation indicates unique reactivity bioactivity towards disease cruzi.

Language: Английский

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Hydrogen storage capacity of C12X12 (X = N, P, and Si)

Chemical Physics Impact, Journal Year: 2022, Volume and Issue: 5, P. 100107 - 100107

Published: Sept. 9, 2022

Language: Английский

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Experimental and computational modeling of the biological activity of benzaldehyde sulphur trioxide as a potential drug for the treatment of Alzheimer disease

Journal of the Indian Chemical Society, Journal Year: 2022, Volume and Issue: 99(7), P. 100532 - 100532

Published: May 26, 2022

Language: Английский

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Molecular Modeling of the Spectroscopic, Structural, and Bioactive Potential of Tetrahydropalmatine: Insight from Experimental and Theoretical Approach

Polycyclic aromatic compounds, Journal Year: 2022, Volume and Issue: 43(7), P. 5958 - 5975

Published: Aug. 24, 2022

Tetrahydropalmatine have been experimentally reported to promising biological applications, although detailed theoretical investigation on its structural activities regarding potency as a potential anti-inflammatory drug candidate has not reported. In that regard, this present work focuses the experimental and of tetrahydropalmatine. The studied structure was isolated followed by calculations within framework density functional theory (DFT) employing 6-311++G(d,p) basis set. Theoretical characterization observed agree different groups were analyzed. Molecular electronic properties compound investigated using five functionals: B3LYP, PBE0, TPSSTPSS, M06-2X, wB97XD for comparative purposes which be more reactive at PBE0 stable geometry levels theory. most intense interaction from perturbation energy analysis δ→δ* PBEO with stabilization 108120.75 kcal/mol. activity molecular docking simulations results revealed proteins PDB IDs: 4Z69, 5V0V, 6U4X, 6U5A possess best pose binding affinities −7.6, −6.8, −6.6 −6.4 kcal/mol respectively.

Language: Английский

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The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches

Processes, Journal Year: 2022, Volume and Issue: 10(7), P. 1391 - 1391

Published: July 17, 2022

Corresponding to the reported features of anti-VEGFR-2-approved compounds, a new 1H-indole derivative (compound 7) was designed. The inhibitory potential designed compound revealed via molecular docking study that showed appropriate binding. Then, MD simulation (six studies) over period 100 ns performed confirm precise binding and optimum energy. Additionally, MM-GBSA reaffirmed perfect binding, exhibiting total energy −40.38 Kcal/Mol. experiments named essential amino acids in protein–ligand interaction, employing decomposition revealing diversity interactions 7 inside VEGFR-2 enzyme. As is new, DFT were utilized for structure optimization. results validated coherent interaction with A good value drug-likeness acknowledged silico ADMET studies. Interestingly, experimental vitro prohibitory better than sorafenib, demonstrating an IC50 25 nM. Notably, strong effects 10 against two cancer cell lines (MCF-7 HCT 116) established values 12.93 11.52 μM, disclosing high selectivity indexes 6.7 7.5, respectively.

Language: Английский

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Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) complexes of 6-methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone

Chemical Physics Impact, Journal Year: 2022, Volume and Issue: 5, P. 100094 - 100094

Published: July 2, 2022

Density Functional Theoretical (DFT) and molecular docking studies have been used to elucidate the antineoplastic potential of ligand 6-Methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone (MET) its platinum(II) zinc(II) complexes. The frontier orbital global quantum reactivity parameters were study stability modeled energy gap showed that complexes their in order Pd[MET] < [MET] Zn[MET] suggesting a higher Pd complex compared Zn(II) congener. NBO indicated Pd(MET)Cl highest E(2) energies exhibiting interaction arising from strong coordination thiolato sulfur chloride atoms around Pd2+ as seen σ*S21 -Pd13→ σ*Pd31 – Cl32 transition. QTAIM revealed density electrons follows [Pd(MET)Cl] >[Zn(MET)Cl] > [MET], while computational drug design protocols carried out provided binding affinity Zn(MET)Cl MET which again presents having greater activity. Our DFT findings are excellent agreement with previous experimental reports thereby affirming these possible candidates for chemotherapeutic treatment against human colon tumor cell lines (HCT 116) .

Language: Английский

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DFT, Molecular Docking, Molecular Dynamics Simulation, MMGBSA Calculation and Hirshfeld Surface Analysis of 5-Sulfosalicylic Acid

Journal of Molecular Structure, Journal Year: 2022, Volume and Issue: 1273, P. 134242 - 134242

Published: Oct. 1, 2022

Language: Английский

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Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

ACS Applied Bio Materials, Journal Year: 2023, Volume and Issue: 6(3), P. 1146 - 1160

Published: Feb. 21, 2023

In view of the research-substantiated comparative efficiency nontoxic and bioavailable nanomaterials synergic with human systems for drug delivery, this work was aimed at studying transition metal (Au, Os, Pt)-decorated B12N12 nanocages in adsorption fluorouracil (5Fu), an antimetabolite-classed anticarcinogen administered cancers breast, colon, rectum, cervix. Three different metal-decorated interacted 5Fu oxygen (O) fluorine (F) sites, resulting six adsorbent-adsorbate whose reactivity sensitivity were investigated using density functional theory computation B3LYP/def2TZVP level special emphasis on structural geometry, electronic, topology analysis as well thermodynamic properties systems. While electronic studies predicted Os@F having lowest most favorable Egp Ead 1.3306 eV -11.9 kcal/mol, respectively, evaluation showed Pt@F to have thermal energy (E), heat capacity (Cp), entropy (ΔS) values negative ΔH ΔG while that greatest degree chemisorption magnitude -204.5023 kcal/mol observed energies ranging from -12.0 138.4 Au@F lower upper borders. The quantum atoms molecules results show had noncovalent interactions a certain partial covalency but none covalent interaction corroborated by showing interactions, though varying degrees, very little trace steric hindrance or electrostatic interactions. Overall, study notwithstanding good performance adsorbent considered, potential delivery 5Fu.

Language: Английский

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