In-silico-based lead optimization of hit compounds targeting mitotic kinesin Eg5 for cancer management.

Unlabelled: Lead optimization is vital for turning hit compounds into therapeutic drugs. This study builds upon a prior in silico research, where the hit compounds had better binding affinity and stability compared to a reference drug. Using a genetic algorithm, 12,500 analogs of the top compounds from the prior study were generated.

In silico molecular targets, docking, dynamics simulation and physiologically based pharmacokinetics modeling of oritavancin.

Introduction: Oritavancin is a semi-synthetic lipoglycopeptide antibiotic primarily used to treat serious infections caused by Gram-positive bacteria. The aim of this study was to elucidate possible molecular targets of oritavancin in human and microbes in relevance to its mechanism of action and model its pharmacokinetics for optimal dose selection in clinical practice.

Methods: Computational methods were used in this study which include target prediction, molecular docking, molecular dynamics simulation, pharmacokinetics prediction, and physiological-based pharmacokinetics (PBPK) modeling.

Biodiesel production from agricultural biomass wastes: Duroc breed fat oil, rind, and Sorghum Bagasse.

This research study synthesized a base catalyst from the waste rind (WCLR) for the synthesis of biodiesel from the waste pig fat oil. The high-acid-value oil (high free fatty acid: FFA) was converted to low-acid-value oil through adsorption in sorghum bagasse ash with high particle sizes. The developed base catalyst was obtained from the WCLR and was characterized via thermogravimetric analysis (TGA), Scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM/EDX), Fourier Transform Infrared Spectroscopy (FTIR), X-ray diffraction (XRD-FT), and Brunauer-Emmett-Teller (BET) adsorption analysis.

Distinct pathway for evolution of enhanced receptor binding and cell entry in SARS-like bat coronaviruses.

Understanding the zoonotic risks posed by bat coronaviruses (CoVs) is critical for pandemic preparedness. Herein, we generated recombinant vesicular stomatitis viruses (rVSVs) bearing spikes from divergent bat CoVs to investigate their cell entry mechanisms. Unexpectedly, the successful recovery of rVSVs bearing the spike from SHC014, a SARS-like bat CoV, was associated with the acquisition of a novel substitution in the S2 fusion peptide-proximal region (FPPR).

Computational identification of potential acetylcholinesterase (AChE) and monoamine oxidase-B inhibitors from : a case study of Alzheimer's disease (AD).

Alzheimer's disease (AD) is the most prevalent neurodegenerative disease that affects people aged 60 years and above. Yet, the discovery of potent therapeutic agents against this disease has no utmost progress and a number of drug candidates could not make it out of the clinical trials at varied stages. At the same time, the currently available anti-cholinesterase (AChE) and monoamine oxidase-B (MAO-B) for the treatment of AD can only improve the clinical symptoms while the recently approved immunotherapy agent "remains questionable.

Identification of Phytochemicals with Inhibitory Potential Against Beta-lactamase Enzymes via Computer-aided Approach.

Introduction: Antibacterial drugs have been widely used for the past century to treat diseases, but their efficacy has been limited by multi-resistant pathogens, particularly those that utilize beta-lactamase enzymes. The inhibition of beta-lactamase enzymes holds great promise for reducing the influence of such pathogens.

Objective: This study aims to evaluate the mechanism of inhibition of phytochemicals with antibacterial activity against two classes of beta-lactamases using computational methods.

Design of small molecules for CDK-2 inhibition in colorectal cancer based on substructure search.

The global frequency of colorectal cancer motivates extensive drug discovery efforts. CDK2, a key member of the CDK family, has been linked to tumor progression, unregulated cell proliferation, and growth promotion. Water-soluble flavonoids with a fast metabolism called anthocyanins have been shown to have a variety of pharmacological properties, including anti-cancer properties.

Integrating biocomputational techniques for Breast cancer drug discovery via the HER-2, BCRA, VEGF and ER protein targets.

Computational modelling remains an indispensable technique in drug discovery. With myriad of high computing resources, and improved modelling algorithms, there has been a high-speed in the drug development cycle with promising success rate compared to the traditional route. For example, lapatinib; a well-known anticancer drug with clinical applications was discovered with computational drug design techniques.

Identification of bioactive compounds from L. (Lingonberry) as inhibitors for treating KRAS-associated cancer: a computational approach.

Unlabelled: Lung cancer is the cancer of the lung's epithelial cells typically characterized by difficulty breathing, chest pain, blood-stained coughs, headache, and weight loss. If left unmanaged, lung cancer can spread to other body parts. While several treatment methods exist for managing lung cancer, exploring natural plant sources for developing therapeutics offers great potential in complementing other treatment approaches.

The influence of the 4th industrial revolution on family cohesion-A systematic review protocol.

Humanity may be facing untold threats and possible benefits as a result of the burgeoning 4th Industrial Revolution. New technologies introduced by the 4th Industrial Revolution have been purported to be gradually diminishing humans' capacities like compassion and cooperation. Challenges such as security, trust, liability and personal data privacy issues are also being triggered which calls for stricter regulations.

QSAR-based virtual screening of traditional Chinese medicine for the identification of mitotic kinesin Eg5 inhibitors.

Cell division is a crucial process for the growth and development of all living organisms. Unfortunately, uncontrolled cell division and growth is a hallmark of cancer, leading to the formation of tumors. The Human Eg5 protein, also known as the mitotic kinesin Eg5, plays a vital role in the regulation of cell division and its dysfunction has been linked to cancer development.

Integrated computational approach identifies potential inhibitors of ASK1-(JNK/P38) interaction signaling: new insights into cancer therapeutics.

Cancers are characterized by the aberrant expression of certain genes that trigger a cascade of molecular events that culminate in dysregulated cell division. Consequently, the inhibition of the products of these expressedgenes has emerged as a rational approach in cancer therapy. The apoptosis signal-regulating kinase 1 (ASK1) protein, encoded by the mitogen-activated protein kinase kinase kinase 5 (MAP3K5) gene, plays pertinent roles in the mediation of cell death induced by stress and inflammation, andis often found at elevated levels in cancer.

Computational evaluation of bioactive compounds from (mistletoe) as inhibitors of p63 for pancreatic cancer treatment.

Pancreatic ductal adenocarcinoma is an aggressive malignancy usually detectable at the advanced stage, with a 5-year survival rate of less than 8%. It has been reported that a gene called tumor-protein 63 (TP63) is expressed in an aggressive form of pancreatic cancer with a squamous signature. Thus, inhibiting the activity of p63 can be a means of treating and managing PDA.

Computational Evaluation of Azadirachta indica-Derived Bioactive Compounds as Potential Inhibitors of NLRP3 in the Treatment of Alzheimer's Disease.

Background: The development of therapeutic agents against Alzheimer's disease (AD) has stalled recently. Drug candidates targeting amyloid-β (Aβ) deposition have often failed clinical trials at different stages, prompting the search for novel targets for AD therapy. The NLRP3 inflammasome is an integral part of innate immunity, contributing to neuroinflammation and AD pathophysiology.

Biodiesel synthesized from the blend of red and oil: An application of calcined base, optimization, kinetics, and thermodynamic parameters studies.

The study emphasized the use of the mixed oil (MO) extracted from and Red oilseeds for the synthesis of biodiesel using a derived bio-base catalyst from calcined shell powder. The MO properties were determined with a view to examine its quality for biodiesel production. The derived calcined catalyst was characterized using scanning electron microscopy (SEM), X-ray fluorescence (XRF), Fourier transforms infrared spectroscopy (FTIR), BET adsorption analysis, and Hammett indicator.

study revealed the inhibitory activity of selected phytomolecules of against VacA implicated in gastric ulcer.

Gastric ulcer is associated with weakening of the mucous coating of the stomach and damages to the intestinal lining. It is caused by assisted by enzymes including VacA, which necessitates the need for inhibitors of VacA. Bioactive compounds from have been documented to have anti-inflammatory activities.

Discovery of putative inhibitors against main drivers of SARS-CoV-2 infection: Insight from quantum mechanical evaluation and molecular modeling.

SARS-CoV-2 triggered a worldwide medical crisis, affecting the world's social, emotional, physical, and economic equilibrium. However, treatment choices and targets for finding a solution to COVID-19's threat are becoming limited. A viable approach to combating the threat of COVID-19 is by unraveling newer pharmacological and therapeutic targets pertinent in the viral survival and adaptive mechanisms within the host biological milieu which in turn provides the opportunity to discover promising inhibitors against COVID-19.

An Assessment of Systemic Factors and COVID-19 Mortality in Africa.

The objective of this study was to examine the association between several country-level systemic indices and the deaths from COVID-19 across African countries. Regression analyses were conducted to test the association between selected indices and deaths from COVID-19 across African countries. All tests were run at the = 0.

Checkpoints and immunity in cancers: Role of GNG12.

Cancer progression is enhanced through cell proliferation, with the crucial role of the transducer and transmembrane -signal regulator (GNG12) bringing it to the fore. Dysregulation of cancer cell metabolism, evasion of the immune system, cell cycle, apoptosis, and chemoresistance result from inconsistent initiation of the NF-kB signaling pathway. We excerpt from previous studies that overactivation of the canonic NF-kB cascade occurs in varieties of tumor cells, which results in the growth of lymphovascular invasion, as well as neural invasion.

Anticancer Potential of on BRCA-1 Gene: Systems Biology.

Breast cancer has consistently been a global challenge that is prevalent among women. There is a continuous increase in the high number of women mortality rates because of breast cancer and affecting nations at all modernization levels. Women with high-risk factors, including hereditary, obesity, and menopause, have the possibility of developing breast cancer growth.

Structure-based discovery of selective CYPA inhibitors for Castration-resistant prostate cancer treatment.

Prostate cancer (PCa) is the most common malignancy found in men and the second leading cause of cancer-related death worldwide. Castration-resistant PCa (CRPC) is defined by PCa cells that stop responding to hormone therapy. Cytochrome P450 17α-hydroxylase/17,20-lyase (CYP17A1) plays a critical role in the biosynthesis of androgens in humans.

Expanding access to maternal health services for pregnant adolescent girls.

A significant proportion of pregnant adolescent girls do not seek appropriate care during pregnancy because antenatal care services are ill-adapted to their age-group. To bridge this gap, the Lagos State Government established a -Young Moms Clinic‖ where antenatal care services uniquely tailored to the needs of pregnant adolescents was piloted for six months. During this period, 106 pregnant adolescent girls enrolled in the clinic and 98% of them completed the minimum four ANC visits required of them.

Identification of Terpenoids From Against Parkinson's Disease Proteins Using Approach.

Parkinson's disease (PD) is the second major neuro-degenrative disorder that causes morbidity and mortality among older populations. Terpenoids were reported as potential neuro-protective agents. Therefore, this study seeks to unlock the inhibitory potential of terpenoids from seeds against proteins involve in PD pathogenesis.