Exploring the antimicrobial and antibiofilm potency of four essential oils against selected human pathogens using in vitro and in silico approaches.

Multi-drug-resistant (MDR) pathogens pose a significant global health challenge, underscoring the urgent need for novel antimicrobial agents with minimal toxicity to humans. This study investigated the in vitro and in silico antimicrobial and antibiofilm potentials of four essential oils (EOs): clove bud oil (CBO; Syzygium aromaticum L.), black seed oil (BSO; Nigella sativa L.

Exploring the resistome, virulome, and mobilome of multidrug-resistant Klebsiella pneumoniae isolates: deciphering the molecular basis of carbapenem resistance.

Background: Klebsiella pneumoniae, a notorious pathogen for causing nosocomial infections has become a major cause of neonatal septicemia, leading to high morbidity and mortality worldwide. This opportunistic bacterium has become highly resistant to antibiotics due to the widespread acquisition of genes encoding a variety of enzymes such as extended-spectrum beta-lactamases (ESBLs) and carbapenemases. We collected Klebsiella pneumoniae isolates from a local tertiary care hospital from February 2019-February 2021.

Structural and functional insight into a new emerging target IPR in cancer.

Calcium signaling has been identified as an important phenomenon in a plethora of cellular processes. Inositol 1,4,5-trisphosphate receptors (IPRs) are ER-residing intracellular calcium (Ca) release channels responsible for cell bioenergetics by transferring calcium from the ER to the mitochondria. The recent availability of full-length IPR channel structure has enabled the researchers to design the IP competitive ligands and reveal the channel gating mechanism by elucidating the conformational changes induced by ligands.

A comprehensive perspective of traditional Arabic or Islamic medicinal plants as an adjuvant therapy against COVID-19.

COVID-19 is a pulmonary disease caused by SARS-CoV-2. More than 200 million individuals are infected by this globally. Pyrexia, coughing, shortness of breath, headaches, diarrhoea, sore throats, and body aches are among the typical symptoms of COVID-19.

Combined Pharmacophore and Grid-Independent Molecular Descriptors (GRIND) Analysis to Probe 3D Features of Inositol 1,4,5-Trisphosphate Receptor (IPR) Inhibitors in Cancer.

Inositol 1, 4, 5-trisphosphate receptor (IPR)-mediated Ca signaling plays a pivotal role in different cellular processes, including cell proliferation and cell death. Remodeling Ca signals by targeting the downstream effectors is considered an important hallmark in cancer progression. Despite recent structural analyses, no binding hypothesis for antagonists within the IP-binding core (IBC) has been proposed yet.

Biological Regulatory Network (BRN) Analysis and Molecular Docking Simulations to Probe the Modulation of IPR Mediated Ca Signaling in Cancer.

Inositol trisphosphate receptor (IPR) mediated Ca signaling is essential in determining the cell fate by regulating numerous cellular processes, including cell division and cell death. Despite extensive studies about the characterization of IPR in cancer, the underlying molecular mechanism initiating the cell proliferation and apoptosis remained enigmatic. Moreover, in cancer, the modulation of IPR in downstream signaling pathways, which control oncogenesis and cancer progression, is not well characterized.

In silico transcriptional regulation and functional analysis of dengue shock syndrome associated SNPs in PLCE1 and MICB genes.

Single nucleotide polymorphisms (SNPs) in PLCE1 and MICB genes increase risk for the development of dengue shock syndrome (DSS). We used Bioinformatics tools to predict alterations at the transcriptional and posttranslational levels driven by PLCE1 and MICB SNPs associated with DSS. Functional and phenotypic analysis conducted to determine deleterious SNPs and impact of amino acid substitution on the structure and function of proteins identified rs2274223 (H1619R) as deleterious to protein coding as it induces structural change in the C2 domain of PLCε, with the mutant residue more positively charged than the wild-type residue (RMSD score, 1.

A molecular prospective provides new insights into implication of PDYN and OPRK1 genes in alcohol dependence.

Single nucleotide polymorphisms (SNPs) both in coding and non-coding regions govern gene functions prompting differential vulnerability to diseases, heterogeneous response to pharmaceutical regimes and environmental anomalies. These genetic variations, SNPs, may alter an individual׳s susceptibility for alcohol dependence by remodeling DNA-protein interaction patterns in prodynorphin (PDYN) and the κ-opioid receptor (OPRK1) genes. In order to elaborate the underlying molecular mechanism behind these susceptibility differences we used bioinformatics tools to retrieve differential DNA-protein interactions at PDYN and OPRK1 SNPs significantly associated with alcohol dependence.