Synthesis, DFT investigation, ADME-T properties, molecular docking and molecular dynamics simulation of new α-aminophosphonate inhibitor targeting Mpro and RdRp enzymes in SARS-CoV-2

Journal of Molecular Structure, Год журнала: 2024, Номер 1315, С. 138842 - 138842

Опубликована: Июнь 2, 2024

Язык: Английский

---

Synthesis, solvent role, absorption and emission studies of cytosine derivative

Heliyon, Год журнала: 2024, Номер 10(7), С. e28623 - e28623

Опубликована: Март 26, 2024

The (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino) pyrimidin-2(1H)-one (C5NV) was synthesized from cytosine and 5-nitrovanilline by simple straightforward condensation reaction. structural characteristics of the compound determined optimized WB97XD/cc-pVDZ basis set. vibrational frequencies were computed subsequently compared to experimental frequencies. We investiated electronic properties in gas solvent phases using time-dependent density functional theory (TD-DFT) approach, them values. fluorescence study showed three different wavelengths indicating nature optical material properties. Frontier molecular orbital (FMO) electrostatic potential (MEP) analyses conducted for title compound, electron localized functions (ELF) locators (LOL) used identify positions delocalized atoms. Non-covalent interactions (H-bond interactions) investigated reduced gradients (RDGs). objective determine physical, chemical, biological C5NV. docking between C5NV 2XNF protein, its lowest binding energy score is −7.92 kcal/mol.

Язык: Английский

---

Synthesis, solvent role in TD-DFT (IEFPCM model), fluorescence and reactivity properties, topology and molecular docking studies on sulfathiazole derivative

Journal of Molecular Liquids, Год журнала: 2024, Номер 400, С. 124570 - 124570

Опубликована: Март 25, 2024

Язык: Английский

---

Spectroscopic characterization, DFT, antimicrobial activity and molecular docking studies on 4,5-bis[(E)-2-phenylethenyl]-1H,1′H-2,2′-biimidazole

Heliyon, Год журнала: 2024, Номер 10(9), С. e29566 - e29566

Опубликована: Апрель 16, 2024

The newly synthesized imidazole derivative namely, 4,5-bis[(E)-2-phenylethenyl]-1H,1'H-2,2'-biimidazole (KA1), was studied for its molecular geometry, docking studies, spectral analysis and density functional theory (DFT) studies. Experimental vibrational frequencies were compared with scaled ones. reactivity sites determined using average localized ionization (ALIE), electron function (ELF), orbital locator (LOL), reduced gradient (RDG), Fukui functions frontier (FMO). Due to the solvent effect, a lower gas phase energy gap observed. Through utilization of noncovalent interaction (NCI) method, hydrogen bond interaction, steric effect Vander Walls investigated. Molecular simulations employed determine specific atom inside molecules that exhibits preference binding protein. parameters electrostatic potential (MESP) global descriptors also determined. thermodynamic characteristics through calculations employing B3LYP/cc-pVDZ basis set. Antimicrobial activity carried out five different microorganisms like

Язык: Английский

---

Synthesis, spectral, DFT, topology, NCI and molecular docking studies of (1E,1′E)-N, N'-(sulfonylbis(4,1-phenylene))bis(1-(4-bromophenyl)methanimine)

Journal of Molecular Structure, Год журнала: 2024, Номер 1315, С. 138808 - 138808

Опубликована: Май 31, 2024

Язык: Английский

---

Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy

International Journal of Quantum Chemistry, Год журнала: 2024, Номер 124(21)

Опубликована: Окт. 26, 2024

ABSTRACT Breast cancer is a leading cause of cancer‐related morbidity and mortality among women globally. It arises from the abnormal proliferation cells within breast tissue can manifest in several subtypes, classified by expression hormone receptors. The main objective this work to assess effect solvent on 2‐methoxy‐4‐allylphenol's (2M4AP) quantum chemical calculations ability 2M4AP bind with proteins associated cancer. non‐toxic nature was initially validated through drug‐likeness studies it complies Lipinski's criteria. optimization structure carried out gas liquid phase DFT technique B3LYP/6‐311++G (d, p) level. Then electronic spectrum calculated TD‐DFT transition determined be n → σ *. steadiness, charge dispersal properties were assessed band energy value 5.58 eV (gas) 5.64 (liquid), exhibiting stable confirmation structure. Topological characteristics exhibited intermolecular connections along features. From simulated results, (water) very minimal both phase. Further, docking studies, highest binding score −7.3 kcal/mol progesterone receptor, confirming better react hormone‐positive Ramachandran plot confirms stability interacted amino acids ligand molecule. Thus, considered as potent candidate for treatment after clinical studies.

Язык: Английский

---

Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(11)

Опубликована: Окт. 2, 2024

Язык: Английский

---