COMPARATIVE HIRSHFELD SURFACE, SWISSADME, AND MOLECULAR DOCKING ANALYSIS OF Α-(N-BENZOXAZOLIN-2-ONE)ACETIC ACID AND Β-(NBENZOXAZOLIN- 2-ONE)PROPIONIC ACID
DOI:
https://doi.org/10.65164/a05y8038Ключевые слова:
benzoxazolinone, Hirshfeld surface analysis, SwissADME, molecular docking, in silico screening, intermolecular interactions, pharmacokinetic properties.Аннотация
Ushbu ishda α-(N-benzoksazolin-2-on)sirka kislotasi va β-(N-benzoksazolin-2-on)propion
kislotasining molekulalararo ta’sirlari, farmakokinetik profili hamda oqsil bilan bog‘lanish
xususiyatlari zamonaviy kompyuter yondashuvlari asosida qiyosiy tahlil qilindi. Intellektual in silico
screening vositalari sifatida Hirshfeld sirt tahlili, SwissADME bashorati va molekulyar docking
usullari qo‘llanildi. Natijalar qo‘shimcha –CH₂– guruhining kiritilishi H···O/O···H kontaktlari
ulushini kamaytirib, H···H o‘zaro ta’sirlari hissasini oshirishini ko‘rsatdi. Har ikkala birikma maqbul
farmakokinetik xossalarga ega ekani aniqlandi, bunda β-hosila biroz yuqoriroq lipofillik va yaxshiroq
docking skori bilan tavsiflandi. Olingan natijalar kompyuter yordamidagi tezkor screening usullari
struktura–xossa va ligand–oqsil o‘zaro ta’sirlarini baholashda samarali yondashuv ekanini ko‘rsatadi.
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