Alzheimer's disease (AD) remains a formidable challenge, necessitating the discovery of effective therapeutic agents targeting β-site amyloid precursor protein cleaving enzyme 1 (BACE1). This study investigates inhibitory potential phytochemicals derived from Bacopa monnieri, plant renowned for its cognitive-enhancing properties, in comparison to established synthetic inhibitors such as Atabecestat, Lanabecestat, and Verubecestat. Utilizing molecular docking advanced computational...

Abstract The binding of drugs to plasma proteins determines its fate within the physiological system, hence profound understanding interaction bloodstream is important understand pharmacodynamics and pharmacokinetics thereby therapeutic potential. In this regard, our work delineates mechanism Selumetinib (SEL), a potent anti‐cancer drug showing excellent effect against multiple solid tumors, with protein bovine serum albumin (BSA), using methods such as absorption, steady‐state fluorescence,...

Background: Staphylococcus aureus is a threat to human health, it colonizes one-third of the population via skin or nose and deeper intrusions into tissues have catastrophic consequences. The bacterium secretes virulence proteins like CHIP SCIN extracellular adhesins adherence (Eap) proteins. Eap its functionally orphan homologs, EapH1 EapH2; are class secreted that inhibit neutrophil serine proteases such as elastase (HNE) linked tissue degradation in variety disease conditions including...

Cellular infections are central to the etiology of various diseases, notably cancer and malaria. Counteracting cellular oxidative stress via inhibition glutathione reductase (GR) has emerged as a promising therapeutic strategy. Houttuynia cordata, medicinal plant known for its potent antioxidant properties, been focus our investigation. In this study, we conducted comprehensive in silico analyses involving phytochemical constituents H. cordata identify potential natural GR inhibitors. Our...

In the TAR RNA of immunodeficiency viruses, an allosteric communication exists between a distant loop and bulge. The bulge interacts with TAT protein vital for transactivating viral RNA, while cyclin-T1, contingent on binding. Through extensive atomistic free energy simulations, we investigate TAR–TAT binding in nonpathogenic bovine virus (BIV) pathogenic human (HIV). Thermodynamic analysis reveals enthalpically driven BIV entropically favored HIV. broader global basin HIV is attributed to...

The emergence of SARS-CoV-2 and its variants that critically affect global public health requires characterization mutations their evolutionary pattern from specific Variants Interest (VOIs) to Concern (VOCs). Leveraging the concept equilibrium statistical mechanics, we introduce a new responsive quantity defined as "Mutational Response Function (MRF)" aptly quantifying domain-wise average entropy-fluctuation in spike glycoprotein sequence based on database. As evolution transits variant...

With several experimental studies establishing the role of Bacopa monnieri as an effective neurological medication, less focus has been employed to explore how effectively brings about this property. The current work focuses on understanding molecular interaction phytochemicals plant against different neurotrophic factors their and potential potent anti-neurodegenerative drugs.Neurotrophins play a crucial in development regulation neurons. Alterations functioning these Neurotrophins lead...

Abstract Alzheimer’s is characterized by the formation of senile plaques and fibril tangles. Several methodologies have been employed to treat disease. Albeit engineered medications which are accessible for treatment Alzheimer’s, due their numerous side-effects, it becomes imperative formulate synthesize novel drug candidates. Plants could be utilized as an alternative these manufactured because low incidental effects in contrast with drugs. Bacopa monneiri (BM) a therapeutic plant accounted...

ABSTRACT Different Indian therapeutic plants have picked up consideration for their restorative properties against neurodevelopmental disorders lately. Bacopa monnieri (B. monnieri) , being one of them, finds its utilization significantly in the treatment cognition and learning. Despite fact that it possesses such great capacity to treat neurological issues, how precisely confers influence is muddled. This study makes a stride towards knowing which phytochemical associated with granting B....

Alzheimers disease (AD) remains a formidable challenge, necessitating the discovery of effective therapeutic agents targeting β-site amyloid precursor protein cleaving enzyme 1 (BACE1). This study investigates inhibitory potential phytochemicals derived from Bacopa monnieri, plant renowned for its cognitive-enhancing properties, in comparison to established synthetic inhibitors such as Atabecestat, Lanabecestat, and Verubecestat. Utilizing molecular docking advanced computational...

Alzheimer's disease (AD) remains a significant global health challenge, with BACE1, critical therapeutic target due to its role in the amyloidogenic pathway. This study presents an innovative approach drug development by integrating machine learning (ML) techniques identify potential BACE1 inhibitors. Utilizing comprehensive dataset of protein-ligand interactions, current employed model generate novel ligands high binding affinity and specificity for active site. The model's efficacy was...

Abstract Recurrent updates from the World Health Organization (WHO) on refining definitions for Variants of Concern (VOCs), Interest (VOIs), and Under Monitoring (VUMs) underscore need systematic investigations to develop quantifiable metrics that differentiate critical phases variant evolution. This study illustrates how protein data can be systematically analyzed by applying phase transition principles statistical mechanics, where quantifying mutational response function (MRF) helps...

Coronavirus pandemic has caused an enormous misfortune for the worldwide economy just as wellbeing.Such cases show us need to create vaccines against novel infections that continually develops with nature.Currently more than 200 potential candidate are in preliminary stages, but not many of them given some certain outcomes.The 3CL pro sequence a major involvement replication viral genome.Consequently, it goes about expected site anti COVID-19 medications.The current examination centers...

Whole genome sequencing has rapidly progressed in recent years, with the SARS-CoV-2 genomes, making it a more reliable clinical tool for public health surveillance. This development resulted production of large amount genomic data used various types exploration. However, without proper standard protocol, usage analyzing biological phenomena, such as mutation and evolution, may result propagating risk using an unvalidated set. process could lead to irregular being generated along high altered...

ABSTRACT Neurotrophins play a crucial role in the development and regulation of neurons. Alterations functioning these leads to several Neurodegenerative Disorders. Albeit engineered medications which are accessible for treatment Disorders, due their numerous side-effects, it becomes imperative formulate synthesize novel drug candidates. Plants could be utilized as an alternative manufactured because low incidental effects contrast with drugs. Bacopa monnieri has been traditionally known...

Abstract The SARS-CoV-2 pandemic, since its beginning caused havoc around the world. virus is responsible for employing components to critically infect host cell and undergo rapid mutations inside host. N-Terminal Domain (NTD)- assisted opening of Receptor Binding (RBD) makes it more infective by increasing binding affinity viral spike protein with receptor; Angiotensin Converting Enzyme 2 (ACE2). Spike ACE2 have become significant spaces study pulled in extensive examination given their...

Abstract Cellular infections underpin the pathogenesis of cancer and malaria. Mitigating cellular oxidative stress via glutathione reductase (GR) inhibition emerges as a promising therapeutic avenue. Exploiting antioxidant-rich Houttuynia cordata Thunb., we investigated natural GR inhibitors. Among 13 docked phytochemicals, Quercetin, Quercitrin, Sesamin exhibited exceptional binding affinities. Molecular Docking analysis highlighted their propensity to precisely target active site....

Abstract Alzheimer’s is characterized by the formation of senile plaques and fibril tangles. Several methodologies have been employed to treat disease. Albeit engineered medications that are accessible for treatment Alzheimer’s, due their numerous side-effects, it becomes imperative formulate synthesize novel drug candidates. Plants could be utilized as an alternative these manufactured because low incidental effects in contrast with drugs. Bacopa monneiri (BM) a therapeutic plant accounted...