Computer-aided Design of Chalcone Derivatives as Lead Compounds Targeting Acetylcholinesterase

One of well-established biological activities for chalcone derivatives is as acetylcholinesterase inhibitors, which can be developed for the therapy of Alzheimer’s disease. Assisted byretrospectively validated structure-based virtual screening (SBVS) protocol to identify potent acetylcholinesterase inhibitors, 80chalcone derivatives were designed and virtually screened. The F-measure value as the parameter of the predictive ability of the SBVS protocol developed in the research presented in this article was 0.413, which was considerably better than the original SBVS protocol (F-measure = 0.226). Among the screened chalcone derivatives two were selected as potential lead compounds to designpotent inhibitors for acetylcholinesterase: 3-[4-(benzyloxy)-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one(3k) and 3-[4-(benzyloxy)-3-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (4k)

PyPLIF HIPPOS and Receptor Ensemble Docking Increase the Prediction Accuracy of the Structure-Based Virtual Screening Protocol Targeting Acetylcholinesterase

In this article, the upgrading process of the structure-based virtual screening (SBVS) protocol targeting acetylcholinesterase (AChE) previously published in 2017 is presented. The upgraded version of PyPLIF called PyPLIF HIPPOS and the receptor ensemble docking (RED) method using AutoDock Vina were employed to calculate the ensemble protein–ligand interaction fingerprints (ensPLIF) in a retrospective SBVS campaign targeting AChE. A machine learning technique called recursive partitioning and regression trees (RPART) was then used to optimize the prediction accuracy of the protocol by using the ensPLIF values as the descriptors. The best protocol resulting from this research outperformed the previously published SBVS protocol targeting AChE. © 2022 by the authors

Aktivitas Bawang Putih (Allium Sativum L.) sebagai Agen Antibakteri

Garlic (Allium sativum L.) has various potentials in overcoming diseases, one of which is as an antibacterial. The purpose of this study was to explore, analyze and review the activity of garlic (Allium sativum L.) as an antibacterial agent. This study uses a literature search method using search sites such as Google Scholar, Pubmed, ScienceDirect, AYU, NCBI, Elsevier, PlosOne, and Google Scholar. by entering keywords such as antibacterial, Garlic, and Allium sativum L. Garlic contains secondary metabolites that function as antibacterial agents such as alkaloids, tannins, saponins, flavonoids, allicin. Garlic has been shown to inhibit the growth of gram-positive and negative bacteria species Escherichia, Salmonella, Staphylococcus, Streptococcus, Klebsiella, Proteus, Bacillus, Clostridium, P. aeruginosa, K. pneumoniae and, Bifidobacterium lactis predominantly using the paper disk and well diffusion method