CYP1B1-RMDN2 Alzheimer's disease endophenotype locus identified for cerebral tau PET.

Determining the genetic architecture of Alzheimer's disease pathologies can enhance mechanistic understanding and inform precision medicine strategies. Here, we perform a genome-wide association study of cortical tau quantified by positron emission tomography in 3046 participants from 12 independent studies. The CYP1B1-RMDN2 locus is associated with tau deposition. The most significant signal is at rs2113389, explaining 4.3% of the variation in cortical tau, while APOE4 rs429358 accounts for 3.6%. rs2113389 is associated with higher tau and faster cognitive decline. Additive effects, but no interactions, are observed between rs2113389 and diagnosis, APOE4, and amyloid beta positivity. CYP1B1 expression is upregulated in AD. rs2113389 is associated with higher CYP1B1 expression and methylation levels. Mouse model studies provide additional functional evidence for a relationship between CYP1B1 and tau deposition but not amyloid beta. These results provide insight into the genetic basis of cerebral tau deposition and support novel pathways for therapeutic development in AD.

Molecular insights into antimicrobial resistant Staphylococcus aureus strains: A potential zoonosis of goat origin.

Antimicrobial-resistant (AMR) Staphylococcus aureus (S. aureus) strains have attained global attention due to their life-threatening zoonotic nature. Being a member of ESKAPE group, S. aureus has an ability to escape the biocidal action of antimicrobial drugs. The current study investigated the prevalence and molecular characterization of methicillin-resistant S. aureus (MRSA), ß-lactam-resistant S. aureus (BRSA), aminoglycoside-resistant S. aureus (ARSA), tetracycline-resistant S. aureus (TRSA), and fluoroquinolones-resistant S. aureus (FRSA) associated with goat subclinical mastitis (SCM). Furthermore, the antimicrobial resistance and susceptibility profile of various antibiotics and non-antibiotics (NSAIDs, nisin, N-acetylcysteine, vitamin-C) along with their possible role in modulating the antibiotic resistance of MDR isolates was also investigated. A total of 768 goat milk samples were subjected to California mastitis test for SCM followed by bacteriological and molecular characterization of S. aureus. Moreover, in-vitro susceptibility of resistant antibiotics, non-antibiotics, and their combination against MDR S. aureus were conducted through well diffusion and broth microdilution assays. The results depicted that 55.47% and 26.82% of milk samples were positive for SCM and S. aureus, respectively. The molecular assay confirmed 35.92% of isolates as MRSA, 45.63% as BRSA, 50.49% as ARSA, and 32.52% but no isolate was confirmed as FRSA on molecular basis. The multidrug resistance was observed in 62.13% and 47.09% isolates, respectively. Molecular characterized MDR S. aureus revealed high homology of study isolates with the isolates of neighboring countries like India, Korea, Iran, and China. Antimicrobial susceptibility trials on well diffusion assay showed higher efficacy of different non-antibiotics with resistant antibiotics as penicillin with ketoprofen and gentamicin with flunixin meglumine while oxytetracycline with N-acetylcystiene. The synergy testing by checkerboard assay revealed synergistic activity of penicillin with ketoprofen, gentamicin with flunixin meglumine, and oxytetracycline with N-acetylcysteine. The current study highlighted the emergence and spread of AMR S. aureus strains from goat SCM and provided insights into possible drug repurposing of various non-antibiotics to modulate the multidrug resistance of S. aureus which will be helpful in devising the therapeutic options and control measures for this pathogen.

Modulation of Cd carriers by innovative nanocomposite (Ca+Mg) and Cd-resistance microbes (Bacillus pumilus): a mechanistic approach to enhance growth and yield of rice (Oryza sativa L.).

Cadmium (Cd) is a well-known pollutant in agricultural soil, affecting human health through the food chain. To combat this issue, Ca + Mg (25 mg L-1) nanocomposite and Bacillus pumilus, either alone or combined, were applied to rice plants under Cd (5 mg kg-1, 10 mg kg-1) contamination. In our study, growth and yield traits demonstrated the beneficial influence of Ca + Mg and B. pumilus application in improving rice defense mechanism by reducing Cd stress. Combined Ca + Mg and B. pumilus application increased SPAD (15), total chlorophyll (18), chlorophyll a (11), chlorophyll b (22), and carotenoids (21%) with Cd (10 mg kg-1), compared to the application alone. Combined Ca + Mg and B. pumilus application significantly regulated MDA (15), H2O2 (13), EL (10), and O2 •- (24%) in shoots under Cd (10 mg kg-1), compared to the application alone. Cd (10 mg kg-1) increased the POD (22), SOD (21), APX (12), and CAT (13%) in shoots with combined Ca + Mg and B. pumilus application, compared to the application alone. Combined Ca + Mg and B. pumilus application significantly reduced Cd accumulation in roots (22), shoots (13), and grains (20%) under Cd (10 mg kg-1), compared to the application alone. Consequently, the combined application of Ca + Mg and B. pumilus is a sustainable solution to enhance crop production under Cd stress.

Valorization of hydro-distillate of fruit peels of Citrus paradisi macfad. Cultivar. Foster: Chemical profiling, antioxidant evaluation and in vitro and in silico enzyme inhibition studies.

The major commercial crops in Pakistan are citrus fruit trees, which are farmed extensively and serve as the country's principal source of foreign exchange. A local citrus plant, Citrus paradisi, variety Foster is famous for its valuable fruit and fruit juice, however, tons of peels of this fruit are thrown as waste, which otherwise can be utilized in formulating nutraceutical and cosmetics. In the present study, essential oil of fruit peels was obtained through hydro-distillation, which was then analyzed through GC-MS analysis and studied for its antioxidant and enzyme inhibition potential. GCMS analysis revealed the presence of several components; major were found to be limonene, α-terpineol, caryophyllene, δ-amorphene, elemol, γ-eudesoml, nootkatone and di-isooctyl phthalate. Although, the oil showed weak free radical inhibition, it was potentially active in CUPRAC, FRAP, phosphomolybdenum and metal chelating antioxidant assays. The oil also exhibited anti-glucosidase, anti-amylase activities and also exhibited potent inhibition of the enzyme tyrosinase, which makes it strong candidate for nutraceuticals and skin care products. The docking studies also substantiate our results and caryophyllene, γ-eudesoml and nootkatone showed good binding affinity α-glucosidase and α-amylase and all tested compounds showed the higher binding affinity towards the enzyme tyrosinase.

Surface-enhanced Raman spectroscopy (SERS) for the diagnosis of acute myocardial infarction (AMI) using blood serum samples.

Acute myocardial infarction (AMI) is a serious medical condition generally known as heart attack, which is caused by the decreased or completely blocked blood flow to a part of the heart muscle. It is a significant cause of both mortality and morbidity throughout the world. Cardiac troponin-I (cTnI) is an important biomarker at different stages of AMI and is one of the most specific and widely used cardiac skeletal muscle proteins. Delays in medical treatment and inaccurate diagnosis might be the main cause of death of AMI patients. To overcome the death rate of AMI patients, early diagnosis of this disease is crucial. In the current study, surface-enhanced Raman spectroscopy (SERS) is employed for the characterization and diagnosis of this disease using blood serum samples from 49 clinically confirmed acute myocardial infarction (AMI) patients and 17 healthy persons. Silver nanoparticles (AgNPs) are used as the SERS substrate for the recognition of characteristic SERS spectral features, differentiating between healthy and AMI-positive samples. The acute myocardial infarction-positive blood serum samples reveal remarkable differences in spectral intensities at 534, 697, 744, 835, 927, 941, 988, 1221, 1303, 1403, 1481, 1541, 1588 and 1694 cm-1. For the differentiation and quantitative analysis of the SERS spectra, multivariate chemometric tools (including principal component analysis (PCA) and partial least squares regression (PLSR)) are employed. A PLSR model established on the basis of differentiating the SERS spectral features is found to be helpful in the prediction of the levels of cardiac troponin-I (cTnI) in the blood serum samples with the root mean square error of calibration (RMSEC) value of 2.98 ng mL-1 and root mean square errors of prediction (RMSEP) value of 3.98 ng mL-1 for S7.

Exome sequence analysis identifies a homozygous, pathogenic, frameshift variant in the MAN2B1 gene underlying clinical variant of α-mannosidosis.

Background: α-mannosidosis (MAN) is a rare genetic condition that segregates in an autosomal recessive manner. Lack of lysosomal alpha-mannosidase is the underlying cause of the disease. Symptoms of the disease gradually worsen with the age. Newborns are usually asymptomatic, however, some cases are reported with either congenital ankle equinus or hydrocephalus during the first year. Primary symptoms are characterized by immune deficiency, hearing loss, skeletal abnormalities, progressive mental, motor and speech functions' impairment followed by facial asymmetry. Methods: We studied two Saudi families (A and B) with bilateral moderate hearing loss (family A) and clubfoot with glaucoma (family B). Clinical diagnosis was not reached based on phenotype of patients. Therefore, hypothesis-free whole exome sequencing (WES) was performed on DNA samples from affected individuals of both the families, followed by Sanger sequencing and segregation analysis to validate the segregation of the identified variant. Furthermore, 3D protein modelling was performed to determine the in silico effects of the identified variant on the protein structure and function. Results: Re-examination of clinical features revealed that the patients in family A have speech delay and hearing impairment along with craniostenosis, whereas the patients from family B have only clubfoot and glaucoma. WES identified a well known pathogenic homozygous frameshift variant (NM_000528.4: c.2402dupG; p.S802fs*129) in MAN2B1 in both the families. Sanger sequencing confirmed the segregation of the variant with the disease phenotype in both the families. 3D structural modeling of the MAN2B1 protein revealed significant changes in the tertiary structure of the mutant protein, which would affect enzyme function. This report presents a new case where partial and novel α-mannosidosis phenotypes are associated with a MAN2B1 gene pathogenic variant. Conclusion: Patients in both the families have manifested peculiar set of clinical symptoms associated with α-mannosidosis. Family A manifested partial clinical symptoms missing several characteristic features like intellectual disability, dysmorphic features, neurological and abdominal manifestations, whereas family B has no reported clinical symptoms related to α-mannosidosis except the novel symptoms including club foot and glaucoma which has never been reported earlier The current findings support the evidence that biallelic variants of MAN2B1 are associated with new clinical variants of α-mannosidosis.

Environmental, technological, and economic analysis of supercritical coal-fired power system.

Developing countries primarily rely on fossil-based energy sources to meet their energy demands. The use of fossil fuels has several adverse environmental repercussions that damage the biosphere both directly and indirectly. Among fossil fuels, coal brings about the heaviest environmental externalities, yet its abundance makes its use widespread, particular in countries having significant power generation deficits, such as Pakistan. This study presents an environmental, technological, and economic analysis of a supercritical coal-based power unit located in Pakistan and used for electricity generation. For environmental assessment, the CML-1A baseline method in OpenLCA software was used, and eight midpoint impact indicators were selected. The functional unit chosen was 1 MWh of generated electricity. The results indicated that the category of ozone layer depletion has the least impact, whereas global warming potential has the highest impact score. Except for photochemical oxidation and human toxicity, the plant operational stage dominated most of the selected impact categories. The current paper also reveals that the removal efficiency of CO2 and other pollutants is higher in supercritical compared to subcritical plants. Moreover, the economic feasibility of supercritical plant is compared with chemical looping combustion (CLC)-based supercritical coal-fired power plant, and results shows that CLC-based coal-fired power plant is a more competitive and environmentally friendly option. The utilization of a scientific cleaner energy-management system in real-time, as exemplified in this study, may facilitate the development of a optimal policy framework that encourages for the adoption of cleaner coal power generation in developing countries, ultimately resulting in improved energy sustainability. Furthermore, this paper also presents some policy implications which could be helpful for policymakers, researchers, and industrialists to improve the sustainability of energy in emerging economies.

Current status and future trends of real-time imaging in gastric cancer surgery: A literature review.

Technological advances are crucial for the optimization of gastric cancer surgery, and the success of any gastric cancer surgery is based on the correct and precise anatomical determination of the primary tumour and tissue structures. Real-time imaging-guided surgery is showing increasing potential and utility, mainly because it helps to aid intraoperative decision-making. However, intraoperative imaging faces many challenges in the field of gastric cancer. This article summarizes and discusses the following clinical applications of real-time optical imaging and fluorescence-guided surgery for gastric cancer: (1) the potential of quantitative fluorescence imaging in assessing tissue perfusion, (2) vascular navigation and determination of tumour margins, (3) the advantages and limitations of lymph node drainage assessment, and (4) identification of peritoneal metastases. In addition, preclinical study of tumour-targeted fluorescence imaging are discussed.

Structural Diversity of 2D Molecular Self-Assemblies Arising from Carboxyl Groups Attached to a Molecule: An STM Study at the Liquid-Solid Interface.

Understanding the molecular self-assembly behavior, especially at the microscopic level, sheds light on the rational design of artificial supramolecular systems at surfaces. In this work, scanning tunneling microscopy (STM) and force field simulations were utilized to explore two molecular systems where two and four carboxyl groups are symmetrically modified onto a skeleton. The two target molecules are 4,4'-(ethyne-1,2-diyl) dibenzoic acid (EBA) and 1,1'-ethynebenzene-3,3',5,5,'-tetracarboxylic acid (TCA). The former molecular assembly led to robust close packing, whereas the latter resulted in low-density arrangements that present significant adaption, namely, undergoing phase transformations upon external stimulations, e.g., sensitive to STM-polarity switching and guest molecule incorporations.

Unraveling Clinical Glycoproteome by Integrating Affinity Enrichment with Nanopore Sequencing.

This prospect explores the integration of enrichment strategies with nanopore detection to advance clinical glycoproteomics. Glycoproteins, crucial for understanding biological processes, pose challenges due to their low abundance and structural diversity. Enrichment techniques using lectin affinity, boronate affinity, and hydrazide chemistry and especially molecular imprinted polymers may selectively and specifically isolate glycoproteins from complex samples, while nanopore technology enables label-free, real-time, and single-molecule analysis. This approach holds promise for disease-related glycosylation studies, biomarker discovery, personalized medicine, and streamlined clinical analysis. Standardization, optimization, and data analysis remain challenges, requiring interdisciplinary collaborations and technological advancements. Overall, this integration may offer transformative potential for clinical glycoproteomics and innovative diagnostic and therapeutic strategies.

Unveiling genetic variants: Tetra-primer ARMS-PCR diagnosis and structural insights into BLAD, BC, and DUMPS in Pakistani cattle herds.

BACKGROUND: Bovine leukocyte adhesion deficiency (BLAD), bovine citrullinemia (BC), and deficiency of Uridine monophosphate synthetase (DUMPS) are the common autosomal recessive disorders affecting the global dairy industry. BLAD leads to poor wound healing and recurrent infections. In BC, ammonia builds up leading to neurological disorders and death. DUMPS results in developmental abnormalities. METHODOLOGY: In this study, tetra-primer amplification refractory mutation system polymerase chain reaction (ARMS PCR) based diagnostic tests were optimized for BLAD, BC, and DUMPS. A total of 250 animals (58 indigenous and 192 Holstein Friesian (HF)) were screened from all across Pakistan. In addition to validation of ARMS-PCR results through Sanger sequencing, the protein modeling provided structural insights of the disease-associated reported SNPs. Pathway analysis illustrated gene functions under normal and mutated conditions. Furthermore, haplotype and phylogenetic analysis of ASS1 (Argininosuccinate synthetase) gene were performed on study samples and NCBI retrieved sequences. RESULTS: The study's focus was to screen the herds for prevalence of carriers of genetic disorders, as they are the main source of disease dissemination. One animal was found carrier for BC, whereas no carriers were found for BLAD and DUMPS. The protein models corroborated the reported amino acid change in BLAD, and protein truncation in both BC and DUMPS proteins. SNPs found in NCBI retrieved sequences were either silent or missense and had no effect on protein structure. DNA network presented graphical illustration of haplotype interactions and phylogenetic analysis conferred evolutionary landscape of ASS1 gene. The combination of these approaches produced an in-depth genetic picture of BC in Pakistani cattle. CONCLUSION: The development of diagnostic tests and identification of the heterozygous BC sample underscores the significance of constant monitoring to avoid the unwanted dissemination of mutant alleles among Pakistani cattle, thereby promoting the general well-being and sustainability of the dairy sector.

In silico analysis of DEL-1 and inflammation-related genes in lung squamous cell carcinoma.

AIM: Twenty to thirty percent of non-small cell lung cancers (NSCLC) are caused by lung squamous cell carcinoma (LUSC), especially in smokers and there has been limited study previously evaluating the situation in terms of the genome and gene expression profile, which demonstrates the relationship among DEL-1, leucocyte recruitment, and pro-inflammatory cytokines in LUSC. MATERIAL AND METHODS: In the current study, the m-RNA expression patterns and mutation profiles of our target genes, such as, pro-inflammatory cytokines, chemoattractant molecules, and DEL-1 genes, in 511 LUSC patients. To find the harmful mutations, the PolyPhen-2 and SNAP programs were employed. Not only gene expression was detected, but also survival analysis and correlation between DEL-1 and other target genes' expression levels were explored too. RESULTS: Target genes such as, DEL-1, TNF, IL-18, IL-1, CXCL8, CXCL13, and IL-6 were found to have a total genetic anomaly carrying rate of 16.4%. Seven mutations were found, and two of those mutations have a pathogenic aspect. Deep deletion and gene amplification of the genetic anomalies were also observed. According to gene expression analysis results in the LUSC patient group; DEL-1 and IL-6 levels were significantly lower than those of the control group, whereas the CXCL13 level was found to be higher. CONCLUSION: Findings of the current study revealed that, there is a significant role of DEL-1 in LUSC pathogenesis. Since present study is an in silico-centered study, this approach can give more insight on experimental studies. These events may support that one of the cancer improvement mechanisms depending on DEL-1 gene at the molecular level.

Non-linear ground deformation detection and monitoring using time series InSAR along the coastal urban areas of Pakistan.

Conventional geodetic methods rely on point measurements, which have drawbacks for detecting and tracking geologic disasters at specific locations. In this study, the time series Interferometric Synthetic Aperture Radar (InSAR) approach was incorporated to estimate non-linear surface deformation caused by tectonic, shoreline reclamation, and other anthropogenic activities in economically important urban regions of Pakistan's southern coast, which possesses around 270 km. The shoreline is extended from the low-populated area on the premises of the Hub River in the west to the highly populated Karachi City and Eastern Industrial Zone, where we collected the Sentinel-1A C-band data from 2017 to 2023 to address urban security and threats to human life and property. The main advantage of opting for the non-linear persistent scatterer interferometric SAR (PSInSAR) approach for this study is that it exposes minute movements without any prior consideration of conventional monitoring techniques, making it valid in continuously varying regions. An average vertical displacement range of - 170 to + 82 mm per year was found, which was used to investigate the potential correlation with the most effective causative parameters of deformation. The densely populated areas of the study area experience an annual subsidence of 170 mm, and the less populated western region experiences an uplift of 82 mm annually. Land deformation varies along the coast of the study area, where the eastern region is highly reclaimed and is affected by erosion. Groundwater table-depleting regions experienced high levels of land subsidence, and tectonic activities controlled vertical displacement in the region. Major variation was detected after an earthquake occurred along fault lines. This study was designed because a non-linear approach is required to address ground movement activities acutely, and it will make it possible to plan surface infrastructure and handle issues brought on by subsidence more effectively.

Stress hyperglycemia is associated with longer ICU length of stay after endoscopic intracerebral hemorrhage evacuation.

BACKGROUND: Stress hyperglycemia has been linked to poor outcomes in intracerebral hemorrhage (ICH). Recent studies using the ratio of blood glucose to glycated hemoglobin (HbA1c) as a marker for stress hyperglycemia have demonstrated greater discriminative power in predicting poor outcomes for stroke inpatients compared to blood glucose alone. Therefore, we aimed to investigate whether the preoperative glucose-to-HbA1c ratio is a predictor of postoperative outcomes in patients who have undergone minimally invasive ICH evacuation. METHODS: Retrospective chart review was performed on ICH patients treated with minimally invasive surgery (MIS) in a single health system from 2015 to 2022. Stress hyperglycemia was defined as preoperative glucose-to-HbA1c ratio > calculated-median. Postoperative outcomes including modified Rankin Score (mRS) and length of stay (LOS) were collected. Univariate analyses were conducted to determine associations. Variables with p<0.05 were included in multivariate analyses. RESULTS: Of 192 patients who underwent minimally invasive ICH evacuation and had available glucose data, 96 demonstrated stress hyperglycemia (glucose-to-HbA1c ratio > 1.23). Patients with stress hyperglycemia were more likely to have a history of diabetes (43 % vs. 27 %, p=0.034), IVH (54 % vs. 33 %, p=0.007), higher preoperative hematoma volumes (46.8 ml vs. 38.6 mL, p=0.02), higher postoperative hematoma volumes (6 ml vs. 2.9 mL, p=0.008), smaller evacuation percentages (86.7 % vs. 92.7 %, p=0.048), longer procedure lengths (2.78 hrs vs. 2.23 hrs, p=0.015), and prolonged ICU LOS (9.44 days vs. 5.68 days, p=0.003). In a multivariate analysis, stress hyperglycemia remained predictive of prolonged ICU LOS (OR=2.44; p=0.026) when controlling for initial NIHSS, IVH, time to evacuation, procedure time, and diabetes. CONCLUSIONS: Stress hyperglycemia was strongly associated with prolonged ICU LOS after MIS for ICH. Understanding factors associated with LOS may provide predictive value for a patient's hospital course after minimally invasive ICH evacuation and further guide clinician expectations of recovery.

Experimental and simulation study of American saffron seed oil blended with diesel.

In a variety of industries, including transportation, agriculture, and manufacturing, diesel engines are often employed. Due of rising prices and environmental concerns, researchers examined whether biodiesels might replace diesel. The current study looks into American Saffron Oil's feasibility as a feedstock for biodiesel production. The transesterification technique is used to extract American saffron oil methyl este(ASOME), which is then examined for its physical and chemical properties in accordance with ASTM standards. Diesel fuel and American Saffron Oil methyl ester are mixed on a volume basis to create a variety of fuel blends, including B20, B40, and B60. The test results showed that the 20 % ASOME mix had better performance and reduced emissions. Also, utilizing DIESEL-RK simulation software, diesel engine tests are conducted for the B20, B40, and B60 under identical operating circumstances. Moreover, diesel engine testing for the B20, B40, and B60 are carried out using DIESEL-RK simulation software under comparable operating circumstances. Results of simulation software tests show improved engine performance and reduced pollutants. When experimental data is compared to DIESEL-RK modeling software, it is found that brake thermal efficiency increased by 5.7 % and emissions of hydrocarbon and carbon monoxide decreased by 2.5 % and 14.3 %, respectively.

Identification and mapping of groundwater recharge zones using multi influencing factor and analytical hierarchy process.

The management of groundwater systems is essential for nations that rely on groundwater as the principal source of communal water supply (e.g., Mohmand District of Pakistan). The work employed Remote Sensing and GIS datasets to ascertain the groundwater recharge zones (GWRZ) in the Mohmand District of Pakistan. Subsequently, a sensitivity analysis was conducted to examine the impact of geology and hydrologic factors on the variability of the GWRZ. The GWRZ was determined by employing weighted overlay analysis on thematic maps derived from datasets about drainage density, slope, geology, rainfall, lineament density, land use/land cover, and soil types. The use of multi-criteria decision analysis (MCDA) involves the utilization of the multi-influencing factor (MIF) and analytical hierarchy procedure (AHP) to allocate weights to the selected influencing factors. The MIF data found that very high groundwater recharge spanned 1.20%, high zones covered 40.44%, moderate zones covered 50.81%, and low zones covered 7.54%. In comparison, the AHP technique results suggest that 1.81% of the whole area is very high, 33.26 is high, 55.01% is moderate, and 9.92% has low groundwater potential. The geospatial-assisted multi-influencing factor approach helps increase conceptual knowledge of groundwater resources and evaluate possible groundwater zones.

In Silico Analysis of Calotropis procera-Derived Phytochemicals Targeting 3CL Proteoase of SARS-CoV-2.

The coronavirus known as SARS-CoV-2 has enveloped virions with single-stranded positive-sense RNA genome. It infects mammals, including humans, via the respiratory tract. The non-structural protein of coronavirus, main protease (3CLp) is a key enzyme in the disease's progression. This study aimed to screen phytochemicals derived from Calotropis Procera as potential drugs against 3CLp. Through database search, 50 phytochemicals were identified in the Calotropis sp. To evaluate the possible drug-like properties of these phytochemicals, the studies like, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) analysis, molecular docking and density functional theory (DFT) were performed. Furthermore, GC-MS was performed using water and ethanolic extracts from the plant leaves. The ADMET analysis and docking results showed 11 phytochemicals as probable drug candidates against 3CLp of SARS-CoV-2. All these phytochemicals showed ≥ - 4.3 kcal/mol binding affinity, similar to previously reported inhibitors. Furthermore, based on band energy gap, EHOMO, ELUMO, and DFT analyses, it was shown that these phytochemicals had a significant level of reactivity necessary for the interaction. Among all, the phytochemicals uscharin, voruscharin, frugoside, coroglaucigenin, and benzoylisolineolone may be considered the top 5 drug-like candidates against 3CLp. Furthermore, the selected phytochemicals may be employed for in vitro and in vivo studies for the advancement of a probable drug alongside SARS-CoV-2.