Pollutants distribution using environmetric technique in surface water sited at Gebeng, Kuantan, Pahang, Malaysia

The quick response of contaminants from various sources and the extensive deterioration of rivers' water quality may harm our biodiversity, aquatic creatures, and environment. The depletion of this river water quality can be caused by both natural and manmade factors and this condition will jeopardize its use for many human uses and may harm the residents' health. Our concerning phenomenon prompted this investigation to study the primary pollutant source in two rivers near Gebeng. A total of ten sampling stations from both Balok and Tunggak Rivers were selected and physicochemical parameters reading were measured monthly afore and in COVID-19 Pandemic spread in Malaysia from March 2019 to October 2020. Later, the Cluster and Principal Component Analysis (CA and PCA) were applied. CA grouped the ten sampling stations into three clusters which are upstream areas that were considered as most polluted. PCA yields only four significant components that represented 90.68% of the total variability. The findings of this study can provide useful information regarding the current state of river water quality in the Gebeng area, and the proposed method can be used as a strategy for sustaining the use of water resources in support of long-term development goals.

Pollutants distribution using environmetric technique in surface water sited at Gebeng, Kuantan, Pahang, Malaysia

The quick response of contaminants from various sources and the extensive deterioration of rivers’ water quality may harm our biodiversity, aquatic creatures, and environment. The depletion of this river water quality can be caused by both natural and manmade factors and this condition will jeopardize its use for many human uses and may harm the residents’ health. Our concerning phenomenon prompted this investigation to study the primary pollutant source in two rivers near Gebeng. A total of ten sampling stations from both Balok and Tunggak Rivers were selected and physicochemical parameters reading were measured monthly afore and in COVID-19 Pandemic spread in Malaysia from March 2019 to October 2020. Later, the Cluster and Principal Component Analysis (CA and PCA) were applied. CA grouped the ten sampling stations into three clusters which are upstream areas that were considered as most polluted. PCA yields only four significant components that represented 90.68% of the total variability. The findings of this study can provide useful information regarding the current state of river water quality in the Gebeng area, and the proposed method can be used as a strategy for sustaining the use of water resources in support of long-term development goals.

Nature Potential for COVID-19: Targeting SARS-CoV-2 Mpro Inhibitor with Bioactive Compound (preprint)

Corona viruses were first identified in 1931 and SARS-CoV-2 is the most recent. COVID-19 is a pandemic that put most of the world on lockdown and the search for therapeutic drugs is still on-going. Therefore, this study uses in silico screening to identify natural bioactive compounds from fruits, herbaceous plants and marine invertebrates that are able to inhibit protease activity in SARS-CoV-2(PDB: 6LU7). We have used various screening strategies such as drug likeliness, antiviral activity value prediction, molecular docking, ADME (absorption, distribution, metabolism, and excretion), molecular dynamics (MD) simulation and MM/GBSA (molecular mechanics/generalized born and surface area continuum solvation). 17 compounds were shortlisted using Lipinski’s rule. 5 compounds revealed significantly good predicted antiviral activity values and out of them only 2 compounds, Macrolactin A and Stachyflin, showed good binding energy values of -9.22 and -8.00 kcal/mol within the binding pocket, catalytic residues (HIS 41 and CYS 145) of Mpro. These two compounds were further analyzed for their ADME properties. The ADME evaluation of these 2 compounds suggested that they could be effective as therapeutic agents for developing drugs for clinical trials. MD simulations showed that protein-ligand complexes of Macrolactin A and Stachyflin were stable for 100 nano seconds. The MM/GBSA calculations of Mpro – Macrolactin A complex indicated higher binding free energy (-42.58 ± 6.35 kcal/mol) with Mpro protein target receptor (6LU7). DCCM and PCA analysis on the residual movement in the MD trajectories confirmed the good stability on Macrolactin A bound state of 6LU7. This signify the stable conformation of 6LU7 with high binding energy with Macrolactin A. Thus, this study showed that Macrolactin A could be an effective therapeutical agent for SARS-CoV-2protease (6LU7) inhibition. Additional in vitro and in vivo validations are needed to determine efficacy and dose of Macrolactin A in biological systems.