A theoretical study about Substituted effect in current ring and aromaticity with NICS index in nano carrier Xylometazoline drug

author

  • Zeinab Ahmadi Young Researchers Club, Shoushtar Branch, Islamic Azad University, Shoushtar, Iran.
Abstract:

Xylometazoline is a drug which is used as a topical nasal decongestant. It is applied directly into the nose, either as a spray or as drops. Xylometazoline is an imidazole derivative which is designed to mimic the molecular shape of adrenaline. It binds to alpha-adrenergic receptors in the nasal mucosa. Due to its sympathomimetic effects, it should not be used by people with high blood pressure, or other heart problems. In this report, At the first compounds [C60- Xylometazoline -C65-X] (X=F, Cl, Br) were optimized, then NMR calculations have been done. The results indicate In all noticed carbons atoms Chemical shielding tensor (σ) is lowest and chemical shift tensor(б) is highest in R-F. On the other hand with increasing electroneativity in substituted atom, NICS Index shows this trend: R-F>R-Cl>R-Br. nucleic independent chemical shift (NICS) is considered for Aromaticity. If aromaticity is increased, so , stability is increased and reactivity is increased. All calculations is performed in 6-31g* basis set in HF method and in gas phase.

Upgrade to premium to download articles

Sign up to access the full text

Already have an account?login

similar resources

Ab Initio study on nano carrier (RS)-2-(1,2,3,4- tetrahydronaphthalen -1-yl)-4,5-dihydro-1H-imidazol drug about Substituted effect in energy levels, dipole moment and structural parameters

Tetryzoline(TH) is an adrenergic agent (vasoconstrictors) and derived from imidazoline. This compound is closely related to naphazoline hydrochloride in its pharmacological action. Nanotechnology has been used to provide advanced biomedical research tools in drug delivery. The fullerene family especially C60 derivatives have appealing photo-, electro-chemical and physical properties for biomedi...

full text

A theoretical study of dipole moments, energy levels and structural parameters in the Oxymetazoline drug as a nano carrier based on fullerene with changing substitution

Oxymetazoline is a decongestant. It works by constricting (shrinking) blood vessels (veins and arteries) in your body. The nasal formulation acts directly on the blood vessels in your nasal tissues. Constriction of the blood vessels in your nose and sinuses leads to drainage of these areas and a decrease in congestion. Oxymetazoline is an adrenomimetic that nonselectively agonizes α1...

full text

task-based language teaching in iran: a mixed study through constructing and validating a new questionnaire based on theoretical, sociocultural, and educational frameworks

جنبه های گوناگونی از زندگی در ایران را از جمله سبک زندگی، علم و امکانات فنی و تکنولوژیکی می توان کم یا بیش وارداتی در نظر گرفت. زبان انگلیسی و روش تدریس آن نیز از این قاعده مثتسنی نیست. با این حال گاهی سوال پیش می آید که آیا یک روش خاص با زیر ساخت های نظری، فرهنگی اجتماعی و آموزشی جامعه ایرانی سازگاری دارد یا خیر. این تحقیق بر اساس روش های ترکیبی انجام شده است.پرسش نامه ای نیز برای زبان آموزان ...

Computational Study of Chemical Properties of Xylometazoline and the Connected form to Fullerene (C60) as a Medicine Nano Carrier

In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

full text

a study on rate making and required reserves determination in reinsurance market: a simulation

reinsurance is widely recognized as an important instrument in the capital management of an insurance company as well as its risk management tool. this thesis is intended to determine premium rates for different types of reinsurance policies. also, given the fact that the reinsurance coverage of every company depends upon its reserves, so different types of reserves and the method of their calc...

Computational Study of Chemical Properties of Xylometazoline and the Connected form to Fullerene (C60) as a Medicine Nano Carrier

In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

full text

My Resources

Save resource for easier access later

Save to my library Already added to my library

{@ msg_add @}


Journal title

volume 3  issue 1

pages  20- 25

publication date 2016-01-01

By following a journal you will be notified via email when a new issue of this journal is published.

Hosted on Doprax cloud platform doprax.com

copyright © 2015-2023