In recent years, the potential of marine natural products as anticancer agents, specifically for breast cancer, has been examined. The sea cucumber (Holothuroidea: Echinodermata) is known to contain triterpene glycosides, which have shown anticancer or cytotoxic activity. In this research, molecular docking of selected sea cucumber bioactive compounds was conducted on five receptor targets that...

Target fishing often relies on the use of reverse docking to identify potential target proteins of ligands from protein database. The limitation of reverse docking is the accuracy of current scoring funtions used to distinguish true target from non-target proteins. Many contemporary scoring functions are designed for the virtual screening of small molecules without special optimization for reve...

It was depicted that the coumarin sulfonate derivatives were synthesized and reported tyrosinase pancreatic lipase inhibitory effects in silico application. In addition, compounds designed by introducing a sulfonyl group bearing functional groups such as nitro, methoxy, chlorine, methyl, naphthyl thiophenyl motifs. The characterizations of carried out utilizing 1H NMR, 13C HRMS analyses. Also, ...

Novel coronavirus which was named later as SARS-CoV2 appeared in Wuhan, China, the end of December 2019. Actually, no precise drugs are existed and research concerning treatment is deficient. main protease (Mpro) crystallized by Liu et al. (2020) represented a crucial drug target. The present work aimed to evaluate some bioactive compounds from Pistacia atlantica possible Mpro inhibitors, based...

Tubuh manusia akan mengalami penuaan dan menyebabkan kenaikan resiko penyakit pada akhirnya kematian. Fenomena tersebut dapat muncul salah satunya akibat penurunan homeostasis tubuh karena menurunnya hormon estrogen. Salah satu senyawa yang berpotensi mengatasi keadaan adalah fitoestrogen dari golongan flavonoid. Potensi flavonoid dengan aktivitas fitoestrogenik, diketahui melakukan pengamatan ...

Pandemi COVID-19 memacu peneliti menginvestigasi beberapa senyawa potensial yang dapat menghambat SARS-CoV-2. Tujuan dari penelitian ini adalah mengevaluasi menggunakan pendekatan molecular docking untuk domain makro SARS-CoV-2 (PDB: 7CZ4). Evaluasi dilakukan berdasarkan skor AutoDock Vina. Konformasi terbaik kompleks reseptor ligan diindikasikan oleh afinitas tertinggi atau energi bebas Gibbs’...

Identification of molecular determinants receptor-ligand binding could significantly increase the quality structure-based virtual screening protocols. In turn, drug design process, especially fragment-based approaches, benefit from knowledge. Retrospective campaigns by employing AutoDock Vina followed protein-ligand interaction fingerprinting (PLIF) identification using recently published PyPLI...

Alzheimer’s disease (AD) as a complicated and progressive neurodegenerative disorder is the most common form of dementia and memory loss. On account of the multifactorial etiology of AD, the multi-target-directed ligand (MTDL) approach is a promising method in searching new drug candidates for this disease. Here, in this paper more than 500 tacrine-coumarin hybrids have been designed and drug-l...

Boesenbergia rotunda L., commonly known as fingerroot, is recognized one of Indonesia's medicinal plants with significant potential for treating various diseases, including atherosclerosis. This study aims to analyze the anti-atherosclerosis bioactive compounds found in fingerroot by assessing their inhibitory effects on four proteins associated atherosclerosis (CETP, ACAT1, OSC, and sPLA2). Bi...

Luciferase enzymes are involved in the bioluminescence reaction (light emission by living organisms). The bioluminescence process is a widespread phenomenon in the Nature. These enzymes are identified in some domains of life, but the luciferases from lampyrid genus are considered of for biological applications. The molecular cloning of a new type of firefly luciferase from Luciola lateralis was...