Penelitian ini bertujuan untuk mengetahui potensi dari senyawa-senyawa alami Garcinia mangostana L. atau kulit manggis sebagai kandidat anti-SARS-CoV-2 dengan menghambat main protease (M Pro ) COVID-19. Dalam penelitian digunakan metode molecular docking program Autodock Vina dan di-visualisasi-kan Discovery Studio. Kemampuan inhibitor dinilai berdasarkan energi bebas ikatan (ΔG), Konstanta inh...

Background: The growing spread of drug resistance in Helicobacter pylori has caused concern. Urease is one the most important enzymes associated with H. activity. Oxadiazoles have a wide range inhibitory activities. aim this study was to investigate new oxadiazole compounds as urease inhibitors pylori. Methods: synthesized were reused ligands previous study, and initial structure optimized by M...

BACKGROUND: The emergence of COVID-19 in the late 2019 resulted massive screening drugs, including natural products, to support current vaccines. Apium and Foeniculum vegetables are members Apiaceae family that potentially used be immunosuppressant. AIM: purpose this research is analyze phylogenetic position between these two plants as well find out their secondary metabolites potency against m...

Objective: The present study aimed to evaluate those 3 compounds among 122 Thai natural products by using a molecular docking approach inhibit Main Protease (Mpro) of SARS-CoV-2 (PDB code: 6Y2F), Angiotensin Converting Enzyme (ACE)-2 1R4L), and PAK-1 kinase 5DEW).
 Methods: evaluation was performed on the scores calculated AutoDock Vina as engine interaction profile analysis through 2-dime...

Alzheimer hastalığı (AD), beyinde asetilkolin üreten veya kullanan kolinerjik hücrelerin yıkımı kaybından kaynaklanmaktadır. Bundan dolayı, AD için ana tedavi stratejisi beyindeki seviyesini arttırmaktır.
 Bu çalışmada, kolinesteraz inhibitörleri olarak yeni tiyazol-hidrazinil türevlerinin sentezi gerçekleştirilmiştir. Sentezlenen bileşiklerin yapısı 1H-NMR ve 13C-NMR verileri ile aydınlat...

Polyphenolic and Terpenoids are potent natural antiparasitic compounds. This study aimed to identify new drug against Leishmania parasites, leishmaniasis’s causal agent. A in silico analysis was accomplished using molecular docking, with the Autodock vina program, find binding affinity of two important phytochemical compounds, Masticadienonic acid 3-Methoxycarpachromene, towards trypanothione r...

The recent outbreak of the coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 (severe acute respiratory syndrome 2) in last few months raised global health concern. Previous research described that remdesivir and ritonavir can be used as effective drugs against COVID-19. In this study, we applied structure-based virtual screening (SBVS) on high similar remdesivir- ritonavir-approved drugs...

Background: Analysis of atomic coordinates protein-ligand complexes can provide three-dimensional data to generate computational models evaluate binding affinity and thermodynamic state functions. Application machine learning techniques create assess potential energy affinity. These methods show superior predictive performance when compared with classical scoring functions available in docking ...