Evaluation the Electronic Properties of Glu-Ureido Template via Ab-Initio Study as Target Specific for PSMA
The Prostate cancer (PC) is a major problem all over worldwide and this is the second highest cancer-related mortality rate after lung cancer all over worldwide. At least 299,010 likely cases in men were reported in the US in 2024 and about 35,250 deaths are reported. The overexpression of prostate-...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-11-01
|
| Series: | Chemistry Proceedings |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2673-4583/16/1/9 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849433792252477440 |
|---|---|
| author | Mohd. Faheem Vaibhav Pandey Anjli Shrivastav Manisha Prasad Manish Dixit |
| author_facet | Mohd. Faheem Vaibhav Pandey Anjli Shrivastav Manisha Prasad Manish Dixit |
| author_sort | Mohd. Faheem |
| collection | DOAJ |
| description | The Prostate cancer (PC) is a major problem all over worldwide and this is the second highest cancer-related mortality rate after lung cancer all over worldwide. At least 299,010 likely cases in men were reported in the US in 2024 and about 35,250 deaths are reported. The overexpression of prostate-specific membrane antigen (PSMA) is a key factor in the progression of prostate cancer and contributes to metastasis in lymph nodes, soft tissues and bones metastasis. The numerous studies have reported that, Glu-ureido-based molecules exhibit high binding affinity for PSMA. The earliest imaging agents developed from this structure were labeled with radioactive halogen isotopes and demonstrated nanomolar binding affinity, leading to exceptional imaging properties. Hence the Glu-ureido chemical moiety is a very important template as inhibitor of PSMA. In this study to explore the chemical structural and electronic features of Glu-Ureido structure with the aid of quantum chemistry computer simulations. In this study, first optimized the structure of this chemical structure using the B3LYP 6311-G (++, d, p) basis set. In this study investigated the maximal quantity of electronic charge transfer (N<sub>max</sub>), chemical hardness (η), electrostatic potential, chemical potential (µ) and electrophilicity (ω). By the using Natural Bond Orbital (NBO) analysis, the examination shows that the molecule’s chemically active regions π-electron-electron delocalization within the molecule that contribute to its stability. |
| format | Article |
| id | doaj-art-c8058a64647045f9adf8e9fd9bb98384 |
| institution | Kabale University |
| issn | 2673-4583 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry Proceedings |
| spelling | doaj-art-c8058a64647045f9adf8e9fd9bb983842025-08-20T03:26:55ZengMDPI AGChemistry Proceedings2673-45832024-11-01161910.3390/ecsoc-28-20204Evaluation the Electronic Properties of Glu-Ureido Template via Ab-Initio Study as Target Specific for PSMAMohd. Faheem0Vaibhav Pandey1Anjli Shrivastav2Manisha Prasad3Manish Dixit4Department of Nuclear Medicine, Sanjay Gandhi Postgraduate Institute of Medical Sciences, Lucknow 226014, UP, IndiaDepartment of Nuclear Medicine, Sanjay Gandhi Postgraduate Institute of Medical Sciences, Lucknow 226014, UP, IndiaDepartment of Nuclear Medicine, Sanjay Gandhi Postgraduate Institute of Medical Sciences, Lucknow 226014, UP, IndiaDepartment of Chemistry, University of Lucknow, Lucknow 226007, UP, IndiaDepartment of Nuclear Medicine, Sanjay Gandhi Postgraduate Institute of Medical Sciences, Lucknow 226014, UP, IndiaThe Prostate cancer (PC) is a major problem all over worldwide and this is the second highest cancer-related mortality rate after lung cancer all over worldwide. At least 299,010 likely cases in men were reported in the US in 2024 and about 35,250 deaths are reported. The overexpression of prostate-specific membrane antigen (PSMA) is a key factor in the progression of prostate cancer and contributes to metastasis in lymph nodes, soft tissues and bones metastasis. The numerous studies have reported that, Glu-ureido-based molecules exhibit high binding affinity for PSMA. The earliest imaging agents developed from this structure were labeled with radioactive halogen isotopes and demonstrated nanomolar binding affinity, leading to exceptional imaging properties. Hence the Glu-ureido chemical moiety is a very important template as inhibitor of PSMA. In this study to explore the chemical structural and electronic features of Glu-Ureido structure with the aid of quantum chemistry computer simulations. In this study, first optimized the structure of this chemical structure using the B3LYP 6311-G (++, d, p) basis set. In this study investigated the maximal quantity of electronic charge transfer (N<sub>max</sub>), chemical hardness (η), electrostatic potential, chemical potential (µ) and electrophilicity (ω). By the using Natural Bond Orbital (NBO) analysis, the examination shows that the molecule’s chemically active regions π-electron-electron delocalization within the molecule that contribute to its stability.https://www.mdpi.com/2673-4583/16/1/9Glu-ureidoDFTprostate cancerPSMA |
| spellingShingle | Mohd. Faheem Vaibhav Pandey Anjli Shrivastav Manisha Prasad Manish Dixit Evaluation the Electronic Properties of Glu-Ureido Template via Ab-Initio Study as Target Specific for PSMA Chemistry Proceedings Glu-ureido DFT prostate cancer PSMA |
| title | Evaluation the Electronic Properties of Glu-Ureido Template via Ab-Initio Study as Target Specific for PSMA |
| title_full | Evaluation the Electronic Properties of Glu-Ureido Template via Ab-Initio Study as Target Specific for PSMA |
| title_fullStr | Evaluation the Electronic Properties of Glu-Ureido Template via Ab-Initio Study as Target Specific for PSMA |
| title_full_unstemmed | Evaluation the Electronic Properties of Glu-Ureido Template via Ab-Initio Study as Target Specific for PSMA |
| title_short | Evaluation the Electronic Properties of Glu-Ureido Template via Ab-Initio Study as Target Specific for PSMA |
| title_sort | evaluation the electronic properties of glu ureido template via ab initio study as target specific for psma |
| topic | Glu-ureido DFT prostate cancer PSMA |
| url | https://www.mdpi.com/2673-4583/16/1/9 |
| work_keys_str_mv | AT mohdfaheem evaluationtheelectronicpropertiesofgluureidotemplateviaabinitiostudyastargetspecificforpsma AT vaibhavpandey evaluationtheelectronicpropertiesofgluureidotemplateviaabinitiostudyastargetspecificforpsma AT anjlishrivastav evaluationtheelectronicpropertiesofgluureidotemplateviaabinitiostudyastargetspecificforpsma AT manishaprasad evaluationtheelectronicpropertiesofgluureidotemplateviaabinitiostudyastargetspecificforpsma AT manishdixit evaluationtheelectronicpropertiesofgluureidotemplateviaabinitiostudyastargetspecificforpsma |