Ozanimod and Prazosin as Inhibitor of bonding SARS‐CoV‐2 spike protein and the ACE2 enzyme: Molecular Dynamics and Molecular Docking Study of Potential Drugs DOI

Maryam Hosseinzadeh,

Reza Shidpour, Mohammad Rajabi

и другие.

Advanced Theory and Simulations, Год журнала: 2024, Номер unknown

Опубликована: Июль 20, 2024

Abstract To develop the drugs as a second line of preventing serious form illness, blocking interaction between receptor‐binding domain (RBD) in SARS‐CoV‐2 S‐protein (spike protein) with human ACE2 (Angiotensin converting enzyme 2) can potentially prevent from interacting host cells. In this research, 20 drug compounds are examined using docking to identify potential that bind at common level RBD‐ACE2 complex and compared results two standard offered (Favipiravir, Arbidol). Among drugs, Ozanimod Prazosin selected best by reviewing scores active position RBD‐ACE2. The molecular dynamics simulation showed binding energy −14.24 kcal mol −1 has higher capability than −9.55 block spike protein RBD enzyme. effectively binds inhibits residues critical interaction. This compound is expected be effective inhibitor S‐

Язык: Английский

QM, Fukui function, molecular docking, molecular dynamics investigation on Human Estrogen Receptor (HER) with Clioquinol DOI Creative Commons
J. Uma Maheswari

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100570 - 100570

Опубликована: Март 13, 2024

Clioquinol is an antifungal medication that used to treat skin diseases such as dermatitis, foot inflammation, sports itch, and ringworm The electron localization delocalization indices in position space are further quantum chemical instruments commonly utilized understand complex bonding conditions molecules solids. LOL carried out it's the three-dimensional function of kinetic energy density, its interpretation based on fact small region. Fukui functions descriptors can be explain how systems react movement. Molecular docking determines ligand binding affinity with protein receptors by utilizing atomic-level coordination processes molecular interactions occur between them. A study was for Human Estrogen Receptors Cloquinol. Through properties molecules, behavior analyzed using Dynamics. Absorption, Distribution, Metabolism, Excretion, Toxicity chemicals a crucial components discovery development novel medications. good drug candidate should exhibit right therapeutic dose, ADMET properties, adequate efficacy against target.

Язык: Английский

Процитировано

10

Molecular insights into 5-hydroxymethylfurfural: a computational, spectroscopic, and docking investigation DOI
Sandhya Savita,

V.S. Jeba Reeda,

Nazia Siddiqui

и другие.

Spectroscopy Letters, Год журнала: 2024, Номер unknown, С. 1 - 17

Опубликована: Окт. 4, 2024

Язык: Английский

Процитировано

7

Therapeutic Potential Of M@B40 (M = Mg and Ca) Fullerene as a Drug Delivery System for Gemcitabine Anti‐Lung Cancer Drug: A DFT Approach DOI Open Access

Abisha Nancy Sukumar,

Prince Makarios Paul S,

P. Gopalan

и другие.

ChemistrySelect, Год журнала: 2025, Номер 10(1)

Опубликована: Янв. 1, 2025

Abstract In this research work, we employed density functional theory (DFT) calculations both in gas and aqueous environment to examine the gemcitabine drug delivery efficacy of M@B 40 (M = Mg Ca) fullerene. The outcomes revealed that tends bind through its double bonded O group boron atom Mg@B Ca@B fullerenes, resulting with significant adsorption energies. QTAIM analysis is utilized clarify interaction between fullerene complex, uncovering existence partial covalent interactions. NBO MEP analyses provides additional support for charge transfer occurring loading capacity metal‐encapsulated B high, as they can accommodate up five molecules. release process recovery time are also conducted facilitate rapid desorption from carrier. These findings offer valuable insights into potential applications realm within biological systems.

Язык: Английский

Процитировано

1

QM, molecular docking and molecular dynamics investigation on acidic phospholipase A2 2 protein and acidic phospholipase A2 3 protein with silane dimethyl DOI Creative Commons
J. Uma Maheswari, Pradeep Katta,

A. Prabakaran

и другие.

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100615 - 100615

Опубликована: Апрель 24, 2024

Язык: Английский

Процитировано

6

Combinatory Effect of Gemcitabine and 5‐Fluorouracil Investigated Through Chemoinformatics and Molecular Dynamics Simulation Against Breast Cancer DOI Open Access
Sureba Sukumaran,

Azar Zochedh,

Kaliraj Chandran

и другие.

International Journal of Quantum Chemistry, Год журнала: 2024, Номер 124(20)

Опубликована: Окт. 14, 2024

ABSTRACT Co‐delivering FDA‐approved drugs can be less harmful and boost biological activity by targeting different protein mechanism at same time. Gemcitabine 5‐Fluorouracil (GE5F) adduct work together to destroy cancer cells increase the efficacy in fight against breast cancer. The basis set B3LYP/6‐311 G was utilized this investigation improve structure of GE5F adduct. natural bond analysis exhibited intermolecular interactions Electronic transitions were seen π → π*, theoretical calculations performed for ultraviolet visible spectrum. energy gap between HOMO LUMO used study adduct's structural stability reactivity; computed (Δ E ) 3.912 eV. Mulliken charge population assessed complex structure's electrostatic potential established. Weak using RDG analysis, topological aspects investigated LOL ELF analysis. Investigating adsorption, distribution, metabolism, excretion, toxicity properties, results confirmed that comes under safety parameters being a drug‐likeness molecule. Molecular docking experiments conducted target proteins molecule had higher binding affinity as indicated scores, which validated better combinatorial interaction gemcitabine 5‐Fluorouracil. With − 9.4 kcal/mol, molecule's strongest capacity PARP protein, stable confirmation observed through molecular dynamic simulation 100 ns with four hydrogen interactions. These silico finding will pave way vitro vivo enhancement FDA approved drugs.

Язык: Английский

Процитировано

6

Structural studies, DFT based computational analysis and inhibitory potential of 2H-pyrido[1,2-a] pyrimidine-2,4(3H)-dione and 4-hydroxy-1,8-naphthyridin-2(1H)-one against MEK2 DOI

Soni Shukla,

Prince Trivedi,

Pulkit Sharma

и другие.

Spectroscopy Letters, Год журнала: 2025, Номер unknown, С. 1 - 32

Опубликована: Янв. 31, 2025

Язык: Английский

Процитировано

0

Computational and experimental study of terpolymers: spectroscopic, thermal, thermochemical, molecular property, and in silico toxicity analysis DOI
Nevin Çankaya, Hanifi Kebiroglu, Cengiz Soykan

и другие.

Drug and Chemical Toxicology, Год журнала: 2025, Номер unknown, С. 1 - 17

Опубликована: Фев. 28, 2025

In this study, a comprehensive analysis of the CMA2OEM-co-DVB-co-AMPS (2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate-co-divinylbenzene-co-2-acrylamido-2-methyl-1-propanesulfonic acid) and CMA2OEM-co-DVB-co-VIM methacrylate-co-divinylbenzene-co-vinylimidazole) terpolymers was conducted. The structural chemical properties were examined using Fourier transform infrared (FT-IR) spectroscopy, frontier molecular orbital analysis, electrostatic potential (MEP) maps, 1H, 13C NMR thermochemistry surface maps (TCSM), toxicity assessments, physical properties, electron localization function (ELF), total (ESP) analyses. silico analyses, quantitative structure–activity relationship (QSAR) model used for Toxicity Estimation Software Tool (TEST) ProTox 3.0, web-based virtual laboratory, oral prediction. estimates TEST showed that both exhibited low profiles. Oral prediction emphasizes may pose greater risk compared to CMA2OEM-co-DVB-co-AMPS. addition, experimental thermal characterization these also performed. These analyses have provided significant insights into applications functional terpolymers.

Язык: Английский

Процитировано

0

Pristine B 40 fullerene as a potential gemcitabine drug carrier for anti-lung cancer properties: a DFT and QTAIM study DOI

Abisha Nancy Sukumar,

Parimala devi Duraisamy,

Prince Makarios Paul S

и другие.

Journal of Biomolecular Structure and Dynamics, Год журнала: 2024, Номер unknown, С. 1 - 14

Опубликована: Ноя. 23, 2024

Novel biomedical applications of various nanomaterials are being extensively researched as drug delivery systems. These deliver anticancer treatments into the specific tumor cell sites, which reduces their terrible side effects. In this study, we have used DFT/B3LYP/6-311++G(d,p) level theory to examine efficacy pristine B40 fullerene (Boron) a vehicle for gemcitabine an anti-lung cancer medication at position. From our investigation most stable adsorption orientation was observed between double bonded oxygen atom and six membered ring boron atoms both in gas solvent phases. The frontier molecular orbitals QTAIM studies further support interaction with fullerene. NBO MEP methods show substantial charge transfer from molecules Overall, results suggest that effectively adsorbs hence can be tool system.

Язык: Английский

Процитировано

2

Spectral characterization, quantum chemical calculations and molecular dynamics investigation of 2,3-Dimethyl-N-[2-(Nitro)benzylidene] aniline targeting BRCA1 protein in cancer cell. DOI

Ramakrishnan Usha,

A. Prabakaran,

J. Uma Maheswari

и другие.

Journal of the Indian Chemical Society, Год журнала: 2024, Номер unknown, С. 101483 - 101483

Опубликована: Ноя. 1, 2024

Язык: Английский

Процитировано

2

Hirshfeld surface, fukui function, molecular docking, molecular dynamics investigation on human immunodeficiency virus-1 (HIV) organism with 2,6-dibromo-4-chloroaniline DOI Creative Commons
J. Uma Maheswari,

Deepthi Joseph

Results in Chemistry, Год журнала: 2024, Номер 11, С. 101815 - 101815

Опубликована: Сен. 23, 2024

Язык: Английский

Процитировано

1