Virtual Screening of Selected Natural Products as Human Tyrosinase-Related Protein 1 Blockers

Environmental Engineering Research

Enyoh

et al. 2022

Certain bacteria and fungi have been associated with the oxidative degradation of hydrocarbons and hydrocarbon derivatives in soil and water contaminated by crude oil spilling in these ecosystems. The binding affinity of hydrocarbons and hydrocarbon derivatives in a crude oil sample on the cysteine dioxygenase of Bacillus subtilis was studied using computational methods. The study was aimed to validate the claim of the efficient use of this organism in crude oil remediation and to determine the selectivity of the compounds in the crude by this bacterium enzyme. The compounds in the studied crude oil sample were identified by gas chromatography-mass spectrometry. Straight chain hydrocarbons were the least selected class of compounds with binding free energy ranging between –2.9 kcal/mol to –3.1 kcal/mol. The straight-chain hydrocarbon derivatives containing carbonyl and hydroxyl groups formed the middle class of compounds selected by the enzyme with binding free energy ranging between – 3.3 kcal/mol to –3.7 kcal/mol. The best binding free energies (–3.8 kcal/mol to –5.1 kcal/mol) were obtained with the poly-branched hydrocarbons and the cyclic compounds. The amounts of the poly-branched and cyclic compounds in the crude oil sample suggested that cysteine dioxygenase of B. subtilis would show about 28 % efficiency in the bioremediation of environments polluted by crude oil of this composition.

Section: Resultsmentioning

confidence: 99%

Computer-aided Degradation Susceptibility Study of Crude Oil Compounds at Bacillus subtilis Protein Target

Environmental Engineering Research

Enyoh

et al. 2022

“…The Chain A of the enzyme was used as target to study the effect of chain length on PET NP hydrolysis. Removal of the interfering crystallographic water molecules and minimization of the protein was done using UCSF Chimera 1.14 [20,21,22].…”

Section: Identification and Preparation Of Enzyme Targetmentioning

confidence: 99%

Degradation of PET Nanoplastic Oligomers at the Novel PHL7 Target:Insights from Molecular Docking and Machine Learning

Enyoh

J. Nig. Soc. Phys. Sci.

et al. 2023

Self Cite

The versatility of Polyethylene terephthalate (PET) as a material with numerous applications in the food industry and its recalcitrance to chemical and microbial degradation has recently made it an environmental nuisance. In this study, we applied computational methods to ascertain the dependence of PET nanoplastic (NP) degradation on the chain length of the oligomer. The binding affinities of the NPs on the novel enzyme Polyester Hydrolase Leipzig 7 (PHL7) were used to relate their ease of degradation at the enzyme active site. The results revealed that the binding affinity of PET NPs at the enzyme target decreased from -5.2 kcal/mol to -0.8 kcal/mol, with an increase in PET chain length from 2.18 nm to 5.45 nm (2-5 PET chains). The binding affinities became positive at chain lengths 6.54 nm (6 PET chains) and above. These findings indicated that PET NP degradation at this enzyme’s active site is most efficient as chain length decreases from 5-2 units and is not likely to occur at longer PET chains. A feedforward Artificial Neutral Network (ANN) analysis predicted that the energy of the PET NPs is a very important factor in its degradation.

“…There are various probable methods of action to accomplish this. Tyrosinase activity is inhibited by the skin whitening agent [21], which inhibits the catalytic action of tyrosinase. The antimelanogenic agent inhibits the expression or activation of tyrosinase, causing less tyrosinase to be produced or preventing tyrosinase from being activated to its functional state, preventing the transfer of melanosomes to keratinocytes and thus directly eliminating existing melanin and melanocyte scavenges intermediate components of melanin formation.…”

Section: Mechanism Of Action Of Tyroxinase Activities Inhibitionmentioning

confidence: 99%

Natural Skin Whitening Compounds: Types, Source and Mechanism of Action: A Review

Chidiebere

Anthonia

2023

Afr. Sci. Rep.

Skin whitening, also known as skin lightening or skin bleaching, is utilizing chemical compounds to lighten or even out the skin’s colour by lowering the skin’s melanin concentration. The biosynthetic process of melanogenesis and the related main regulatory signaling pathways are summarized in this paper. It also addresses the efficacy of natural skin-whitening treatments based on their mode of action on melanogenesis and their compound classification. The review’s goal is to provide useful information and create awareness on the effects of bleaching cream.