Penapisan Senyawa Bioaktif Daun Jambu Biji (Psidium guajava L.) dan Potensinya secara In Silico sebagai Inhibitor Lipase Pankreas

Abstract

Obesitas merupakan keadaan abnormal akibat akumulasi lemak dalam jumlah berlebih dan menyebabkan penyakit degeneratif dengan prevalensi yang meningkat di seluruh dunia. Ekstrak etanol daun jambu biji menyebabkan peningkatan metabolisme glukosa dan lipid pada tikus obesitas secara in vivo, namun potensi senyawa bioaktif daun jambu biji yang mampu menginhibisi lipase pankreas secara in silico belum diteliti lebih lanjut. Penelitian bertujuan melakukan penapisan virtual senyawa bioaktif daun jambu biji terhadap reseptor 1LPB. Metode yang digunakan adalah identifikasi senyawa melalui LCMS/MS QToF dilanjutkan penapisan virtual dengan software YASARA Structure. Hasil identifikasi dengan LCMS/MS QToF menunjukkan 21 senyawa dari golongan terpenoid, flavonoid, alkaloid, dan fenolik. Penapisan dilakukan terhadap ligan uji hasil LCMS/MS dan 168 ligan uji hasil studi literatur. Parameter penapisan yaitu nilai ∆Gbind dan Kd yang dibandingkan dengan MUP. Sebanyak 8 senyawa LCMS/MS dan 93 senyawa studi literatur memiliki potensi inhibisi terhadap reseptor 1LPB. Senyawa jacoumaric acid memiliki potensi inhibisi terbaik terhadap reseptor 1LPB Berdasarkan nilai ∆Gbind -9,234 kkal/mol dan Kd 0,1703 μM.

Obesity is an abnormal condition due to the accumulation of excessive amounts of fat and it causes degenerative diseases with an increasing prevalence all over the world. The ethanol extract of guava leaves causes an increase in glucose and lipid metabolism of obese mice by in vivo study, but the potential of guava leaf bioactive compounds capable of inhibiting pancreatic lipase in silico has not been studied thoroughly. This study aimed to conduct a virtual screening of guava leaf bioactive compounds against 1LPB receptors. The method applied was compound identification through LCMS/MS QToF followed by virtual screening with YASARA Structure software. The identification results with LCMS/MS QToF showed 21 compounds from terpenoid, flavonoid, alkaloid, and phenolic groups. Virtual screening carried out on experimental ligands from LCMS/MS and 168 from literature studies. The screening parameter were ∆Gbind and Kd value which compared with MUP. A total of 8 LCMS/MS compounds and 93 literature study compounds have inhibitory potential against 1LPB receptors. Jacoumaric acid has the most potential inhibition against 1LPB receptors based on the ∆Gbind value -9.234 kcal/mol and Kd 0.1703 μM.