PREDICTION OF CYCLOOXYGENASE INHIBITOR ACTIVITY FOR HUMAN BODY BY THE PASS SOFTWARE

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RAHIMI RAHMATOLLAH; AKBARZADEH ALIREZA; KESHAVARZ MOHAMMAD HOSSEIN; YOUSEFINEJAD SAEED; SHAKERI SAMIRA

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Seminar: IRANIAN INORGANIC CHEMISTRY CONFERENCE
Year:2014 | Issue:16

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Title

PREDICTION OF CYCLOOXYGENASE INHIBITOR ACTIVITY FOR HUMAN BODY BY THE PASS SOFTWARE

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Abstract

USUAL INTERPRETATION OF PREDICTION RESULTS IS BASED ON THE PA VALUES. IF PA > 0.7 THE CHANCE TO FIND THE ACTIVITY IN EXPERIMENT IS HIGH, BUT IN MANY CASES THE COMPOUND MAY OCCUR TO BE THE CLOSE ANALOGUE OF KNOWN PHARMACEUTICAL AGENTS. IF 0.5 < PA < 0.7 THE CHANCE TO FIND THE ACTIVITY IN EXPERIMENT IS LESS, BUT THE COMPOUND IS NOT SO SIMILAR TO KNOWN PHARMACEUTICAL AGENTS. IF PA < 0.5 THE CHANCE TO FIND THE ACTIVITY IN EXPERIMENT IS EVEN MORE LESS, BUT IF IT WILL BE CONFIRMED THE COMPOUND MIGHT OCCUR TO BE A NEW CHEMICAL ENTITY [1]. IN THIS STUDY THE PASS (PREDICTION OF ACTIVITY SPECTRA FOR SUBSTANCES) SOFTWARE PRODUCT, WHICH PREDICTS MORE THAN 2000 PHARMACOLOGICAL EFFECTS AND BIOCHEMICAL MECHANISMS ON THE BASIS OF THE STRUCTURAL FORMULA OF A SUBSTANCE, MAY BE EFFICIENTLY USED TO FIND NEW TARGETS (MECHANISMS) FOR SOME LIGANDS AND CONVERSELY, TO REVEAL NEW LIGANDS FOR SOME BIOLOGICAL TARGETS. THE ENZYMES THAT PRODUCE PROSTAGLANDINS ARE CALLED CYCLOOXYGENASES (COX). COX-2 INHIBITORS ARE CURRENTLY BEING STUDIED IN BREAST CANCER [2] AND APPEAR TO BE BENEFICIAL [3]. PREDICTION OF COX AND COX-2 ACTIVITIES WAS CARRIED OUT THAT WAS USEFUL BECAUSE THESE DRUGS (WITH PA > 0.8) HAVE A HIGHEST SELECTIVELY BLOCK THE COX-2 ENZYME. IN THIS INVESTIGATION, A SET OF 58 DRUGS WAS STUDIED. ON THE BASIS OF PREDICTED BIOLOGICAL ACTIVITY SPECTRA NEW LEAD STRUCTURES (3, 6, 11, 16, 27, 28, 40, 57 AND 58) WERE DISCOVERED WITH THE FOLLOWING ACTIVITIES.

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APA: Copy

RAHIMI, RAHMATOLLAH, AKBARZADEH, ALIREZA, KESHAVARZ, MOHAMMAD HOSSEIN, YOUSEFINEJAD, SAEED, & SHAKERI, SAMIRA. (2014). PREDICTION OF CYCLOOXYGENASE INHIBITOR ACTIVITY FOR HUMAN BODY BY THE PASS SOFTWARE. IRANIAN INORGANIC CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/913780/en

Vancouver: Copy

RAHIMI RAHMATOLLAH, AKBARZADEH ALIREZA, KESHAVARZ MOHAMMAD HOSSEIN, YOUSEFINEJAD SAEED, SHAKERI SAMIRA. PREDICTION OF CYCLOOXYGENASE INHIBITOR ACTIVITY FOR HUMAN BODY BY THE PASS SOFTWARE. 2014. Available from: https://sid.ir/paper/913780/en

IEEE: Copy

RAHMATOLLAH RAHIMI, ALIREZA AKBARZADEH, MOHAMMAD HOSSEIN KESHAVARZ, SAEED YOUSEFINEJAD, and SAMIRA SHAKERI, “PREDICTION OF CYCLOOXYGENASE INHIBITOR ACTIVITY FOR HUMAN BODY BY THE PASS SOFTWARE,” presented at the IRANIAN INORGANIC CHEMISTRY CONFERENCE. 2014, [Online]. Available: https://sid.ir/paper/913780/en

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