THE STUDY OF THE THEORY OF ANTI-CANCER DRUGS GEMCITABINE AND SOLVENT EFFECTS

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GHASEMI ASHRAF SADAT; Ashrafi Feridoun; ELYASI AFSANEH

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Seminar Paper

Paper Information

Seminar: CONFERENCE ON RECENT RESEARCH IN SCIENCE AND TECHNOLOGY
Year:2016 | Issue:7

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Title

THE STUDY OF THE THEORY OF ANTI-CANCER DRUGS GEMCITABINE AND SOLVENT EFFECTS

Author(s)

GHASEMI ASHRAF SADAT | Ashrafi Feridoun | ELYASI AFSANEH

Keywords

GEMCITABINE ANTICANCER

EXCITED STATE

GROUND STATE

LOWEST UNOCCUPIED (LUMO)

HIGHEST OCCUPIED MOLECULAR ORBITAL (HOMO)

Abstract

IN THIS STUDY, THE GEMCITABINE ANTICANCER DRUG WAS INVESTIGATED USING THEORY. DFT AND TD-DFT CALCULATIONS AT MPW1PW91 METHOD WITH 6-311++G (2D, 2P) BASE SET HAVE BEEN USED TO INVESTIGATE THE GROUND AND EXCITED STATES BEHAVIORS OF DRUG IN GAS PHASE AND ETHANOL. SOLVENT MOLECULES INFLUENCE ON THE EQUILIBRIUM STRUCTURES SPECIES. THE CALCULATED THERMODYNAMIC PROPERTIES, THE RELATIVE ENERGY, DIPOLE MOMENT, STRUCTURAL PARAMETERS, HIGHEST OCCUPIED MOLECULAR ORBITAL (HOMO) AND THE LOWEST UNOCCUPIED (LUMO) ENERGIES, DOS PLOT AND ENERGY GAP SHOW THAT CHARGE TRANSFER OCCURS WITHIN THE MOLECULE. THE AIM IS TO ACHIEVE A MORE STABLE FORM OF THE DRUG GEMCITABINE IN TWO GAS PHASE AND SOLVENTS. THE CALCULATIONS SHOWED THAT THE STRUCTURE OF THE DRUG IN THE GROUND STATE AND THE EXCITED SOLVENT PHASE IS MORE STABLE THAN THE GAS PHASE. ENERGY GAP IN THE EXCITATION OF GAS AND ETHANOL IS DIFFERENT IN TWO PHASES.

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APA: Copy

GHASEMI, ASHRAF SADAT, Ashrafi, Feridoun, & ELYASI, AFSANEH. (2016). THE STUDY OF THE THEORY OF ANTI-CANCER DRUGS GEMCITABINE AND SOLVENT EFFECTS. CONFERENCE ON RECENT RESEARCH IN SCIENCE AND TECHNOLOGY. SID. https://sid.ir/paper/919661/en

Vancouver: Copy

GHASEMI ASHRAF SADAT, Ashrafi Feridoun, ELYASI AFSANEH. THE STUDY OF THE THEORY OF ANTI-CANCER DRUGS GEMCITABINE AND SOLVENT EFFECTS. 2016. Available from: https://sid.ir/paper/919661/en

IEEE: Copy

ASHRAF SADAT GHASEMI, Feridoun Ashrafi, and AFSANEH ELYASI, “THE STUDY OF THE THEORY OF ANTI-CANCER DRUGS GEMCITABINE AND SOLVENT EFFECTS,” presented at the CONFERENCE ON RECENT RESEARCH IN SCIENCE AND TECHNOLOGY. 2016, [Online]. Available: https://sid.ir/paper/919661/en

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