Cordia dichotoma Forst. (F. Boraginaceae) has been traditionally used for the management of a variety human ailments. In our earlier work, antidiabetic activity methanolic bark extract C. (MECD) reported. this paper, two flavonoid molecules were isolated (by column chromatography) and identified IR, NMR mass spectroscopy/spectrometry) from MECD with an aim to investigate their effectiveness. Mo...

Our computer-aided protein-ligand docking test using Autodock Vina software allowed to reveal the potential of few α- and β-diketones from plants alternative living organisms as covalent ligands for proteins coronavirus SARS-CoV-2 – a causative agent COVID-19. It has been established that values energy binding (docking score, Ebind, kcal/mol) less than –7.5 distances ligands’ carbonyl groups si...

A potent plant-derived HIV-1 inhibitor, 3,5-dicaffeoylquinic acid (diCQA), has been shown to undergo isomerisation upon UV exposure where the naturally occurring 3 trans ,5 trans -diCQA isomer gives rise to the 3 cis ,5 trans -diCQA, 3 trans ,5 cis -diCQA, and 3 cis ,5 cis -diCQA isomers. In this study, inhibition of HIV-1 INT by UV-induced isomers was investigated using molecular docking metho...

A series of six novel benzimidazole-pyrazole hybrid molecules was synthesized and characterized using elemental analysis (CHN) and spectroscopic methods (1HNMR, FT-IR). All the synthesized compounds were evaluated for their in vivo anti ulcerogenic activity using Albino rats (weighing 180-220 g). The interactions between the compounds and active site residues of H+/K+ ATPase were investigated b...

Wnt-4 (wingless mouse mammary tumor virus integration site-4) protein is involved in many crucial embryonic pathways regulating essential processes. Aberrant Wnt-4 activity causes various anomalies leading to gastric, colon, or breast cancer. Wnt-4 is a conserved protein in structure and sequence. All Wnt proteins contain an unusual fold comprising of a thumb (or N-terminal domain) and index fi...

This paper presents an in silico characterization of the chitin binding protein CBP50 from B. thuringiensis serovar konkukian S4 through homology modeling and molecular docking. The CBP50 has shown a modular structure containing an N-terminal CBM33 domain, two consecutive fibronectin-III (Fn-III) like domains and a C-terminal CBM5 domain. The protein presented a unique modular structure which c...

Myrosinase, which is present in cruciferous plant species, plays an important role in the hydrolysis of glycosides such as glucosinolates and is involved in plant defense. Brassicaceae myrosinases are diverse although they share common ancestry, and structural knowledge about myrosinases from cabbage (Brassica oleracea) was needed. To address this, we constructed a three-dimensional model struc...

Introduction: chronic myeloid leukemia is one of the major diseases, which cause death worldwide. Tyrosine kinase responsible for uncontrolled cell growth and block its function. Its inhibition a promising route to control out grow cells. The purpose our study involves docking human Abl with seven ciprofloxacin derivatives comparison results free energy binding positive (Imatinib).Methods: pres...

Quercetin and daidzin are flavonoid glycoside type compounds that have been found in many plants nutraceuticals. This study aims to examine the vitro cytotoxic selectivity properties of quercetin on breast cervical cancers their molecular interaction stability epidermal growth factor receptor tyrosine kinase (EGFR-TK) by applying docking dynamics (MD) simulations. In anticancer activity was per...

Objective: To assess the inhibition activity of sesquiterpene lactones from Vernonia amygdalina Delile as a new anticancer potential on expression cancer therapeutic target-proteins, namely: epidermal growth factor receptor (EGFR), and vascular endothelial (VEGFR). Methods: The in silico screening, target‐based approach (docking) was performed by Prediction Activity Spectra for Substances (PASS...