For decades now, computational chemistry has allowed us to shorten experimental times to meet the needs of humanity in finding solutions. In this regard, we tried to exploit tools such as molecular modeling and scaffold hopping to find possible inhibitors for the enzyme Type II inosine monophosphate dehydrogenase (IMPDH). The mechanism of the interactions has been studied, and a scaffold hopping replacement was used to optimize the structure of N-(Benzoyloxy)benzamide (BOBA) for its inhibition activity in this regard. A crystal morphology study was then performed to check a visual comparison between the already reported crystal forms of BOBA. Type I IMPDH predominates in normal resting cells compared with Type II, which is found in rapidly proliferating cells. The discovery of agents which would selectively target IMPDH found in proliferating cells should eliminate any antineoplastic therapeutic toxic effects in normal cells of the body.

Structural, morphological, and modeling studies of N-(benzoyloxy)benzamide as a specific inhibitor of Type II inosine monophosphate dehydrogenase / Floresta, G.; Patamia, V.; Mazzeo, P. P.; Lombardo, G. M.; Pistara, V.; Bacchi, A.; Rescifina, A.; Punzo, F.. - In: JOURNAL OF MOLECULAR STRUCTURE. - ISSN 0022-2860. - 1303:(2024), pp. 137588.137588-137588.137598. [10.1016/j.molstruc.2024.137588]

Structural, morphological, and modeling studies of N-(benzoyloxy)benzamide as a specific inhibitor of Type II inosine monophosphate dehydrogenase

Mazzeo P. P.;Bacchi A.;
2024-01-01

Abstract

For decades now, computational chemistry has allowed us to shorten experimental times to meet the needs of humanity in finding solutions. In this regard, we tried to exploit tools such as molecular modeling and scaffold hopping to find possible inhibitors for the enzyme Type II inosine monophosphate dehydrogenase (IMPDH). The mechanism of the interactions has been studied, and a scaffold hopping replacement was used to optimize the structure of N-(Benzoyloxy)benzamide (BOBA) for its inhibition activity in this regard. A crystal morphology study was then performed to check a visual comparison between the already reported crystal forms of BOBA. Type I IMPDH predominates in normal resting cells compared with Type II, which is found in rapidly proliferating cells. The discovery of agents which would selectively target IMPDH found in proliferating cells should eliminate any antineoplastic therapeutic toxic effects in normal cells of the body.
2024
Structural, morphological, and modeling studies of N-(benzoyloxy)benzamide as a specific inhibitor of Type II inosine monophosphate dehydrogenase / Floresta, G.; Patamia, V.; Mazzeo, P. P.; Lombardo, G. M.; Pistara, V.; Bacchi, A.; Rescifina, A.; Punzo, F.. - In: JOURNAL OF MOLECULAR STRUCTURE. - ISSN 0022-2860. - 1303:(2024), pp. 137588.137588-137588.137598. [10.1016/j.molstruc.2024.137588]
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2982573
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 1
  • ???jsp.display-item.citation.isi??? 1
social impact