Molecular Structure Analysis Research Articles

Rapid ultrasound-assisted synthesis, characterization, DFT, molecular docking, and anticancer activity of palladium and zinc complexes with 2,6-dimethoxybenzoic acid: A comprehensive study

In this work, we present a thorough investigation encompassing various aspects of zinc and palladium complexes synthesized with 2, 6-dimethoxybenzoic acid. The complexes were prepared through an ultrasonic reaction, offering a rapid, cost-effective, and environmentally friendly method. Characterization of the complexes, prepared in a 1:2 metal-to-ligand ratio, was carried out using elemental analysis, infrared spectra, proton nuclear magnetic resonance, molar conductivity, and melting point measurements. The results revealed that the ligand exhibited chelating bidentate behavior, forming coordination bonds through both oxygen atoms of the carbonyl group. The prepared complexes were evaluated for their anticancer activity against breast cancer and colon cancer cell lines. Remarkably, the complexes exhibited significantly higher cancer cell-killing potential compared to the commonly used drug 5-fluorouracil, with cell death rates reaching 99% for both complexes. To gain insights into the underlying mechanisms of this enhanced anticancer activity, molecular docking studies were conducted, revealing a binding energy of no more than -9.14 kcal/mol between the complexes and the amino acids of the cancer cells. Furthermore, theoretical studies employing Density Functional Theory (DFT) were performed to provide additional diagnostic insights. These studies encompassed molecular structural analysis, computational vibrational properties, natural bond orbital analysis (NBO) and FMOs, electronic properties (UV–Vis spectra), average local ionization energy (ALIE), electrostatic potential (ESP), electron localization function (ELF), and reduced density gradient (RDG/NCI) analyses. The comprehensive investigation presented in this study sheds light on the synthesis, characterization, theoretical analysis, and remarkable anticancer potential of zinc and palladium complexes with 2,6-dimethoxybenzoic acid.

Unraveling the comonomer distribution in ethylene – vinyl ester terpolymers through liquid chromatography with infrared detection

Polyolefins are the most commercially relevant polymers by volume. A readily available feedstock and their tailor-made microstructure allow to adapt polyolefins to many fields of application. Important molecular design features of olefin copolymers are the molar mass distribution (MMD) with the corresponding average values, comonomer type, chemical composition distribution (CCD) with the corresponding average and the tacticity distribution (TD). Advanced separation techniques i.e., high-temperature gel permeation chromatography (HT-GPC) as well as its hyphenation with high-temperature high performance liquid chromatography (HT-HPLC) in the form of high-temperature two-dimensional liquid chromatography (HT 2D-LC) have been successfully applied in this work. This allowed to deeply analyze the molecular heterogeneities of complex polyolefin terpolymers consisting of ethylene, vinyl acetate and branched vinyl ester monomers. By using filter-based infrared detection, the capabilities of HT-GPC are further extended so that the distribution of methyl- and carbonyl groups could be obtained along the molar mass axis. Using porous graphitic carbon (PGC) as a stationary phase for HT-HPLC separation provided information about the CCD of these complex polyolefins from experimental data as part of the hyphenated approach of HT 2D-LC. The latter revealed the full MMD x CCD distribution function, which is the key for a comprehensive analysis of the bivariate molecular structure of the polyolefin terpolymers.

In Silico Evaluation of Expressed TB Fusion CFP10-ESAT-6 Reveals Promising Diagnostic and Therapeutic Potential

Tuberculosis (TB) an opportunistic disease still remains a major cause of death globally after COVID-19 pandemic and HIV. Enhanced microbial resistance to therapeutic drugs has paved way to introducing new vaccines for prophylactic control of the disease. Timely diagnosis of TB is also highly needed for effective treatment. Therefore, a fast reliable diagnostic method with high sensitivity is need of the day. In our study, CFP10 and ESAT-6 antigens were cloned, expressed, and purified individually and as a chimeric construct in Escherichia coli BL21. Epitopic analysis revealed that the CFP10-ESAT-6 (CEP) chimeric construct may be more sensitive than the individual sensitivities of CFP10 and ESAT-6. Moreover, molecular analysis of secondary structure and 3-D modelling of each construct also validated that CEP may prove a better immunodiagnostic tool in addition to previously reported EC skin test.

Spectroscopic (FT-IR, FT-Raman, NMR and UV–visible), ADMET and molecular docking investigation of aztreonam as anti-tuberculosis agent

The FT-IR and FT-Raman spectra was recorded within the range of 4000 -500 cm−1 and compared with the theoretically obtained spectra. The 13C and 1H NMR chemical shifts have been calculated using the GIAO technique, and the output has been compared with experimental data. The optimized molecular structure and stability analysis of the aztreonam compound have been calculated by the DFT/B3LYP/6–311++G(d,p) level of theory. The molecular electrostatic potential, chemical descriptors, and HOMO-LUMO energies were also calculated. The in silico pharmacological evaluation shows that the title molecule exhibit drug-likeness, and ADMET properties. The ADMET results also indicate that the molecule can be employed in anti-tuberculosis treatments to discover new drugs. Furthermore, molecular docking analyses have been performed to understand the most active binding sites of the compound with the target protein. The molecules are docked with the PknB protein, with free binding energy values of Aztreonam is -7.25 and Mitoxantrone is -6.79 kcal/mol.

Enhancing the thermostability of carboxypeptidase A by a multiple computer-aided rational design based on amino acids preferences at β-turns

Carboxypeptidase A (CPA) with efficient hydrolysis ability has shown vital potential in food and biological fields. In addition, it is also the earliest discovered enzyme with Ochratoxin A (OTA) degradation activity. Thermostability plays an imperative role to catalyze the reactions at high temperatures in industry, but the poor thermostability of CPA restricts its industrial application. In order to improve the thermostability of CPA, flexible loops were predicted through molecular dynamics (MD) simulation. Based on the amino acid preferences at β-turns, three ΔΔG-based computational programs (Rosetta, FoldX and PoPMuSiC) were employed to screen three variants from plentiful candidates and MD simulations were then used to verify two potential variants with enhanced thermostability (R124K and S134P). Results showed that compared to the wild-type CPA, the variants S134P and R124K exhibited rise of 4.2 min and 7.4 min in half-life (t1/2) at 45 °C, 3 °C and 4.1 °C in the half inactivation temperature (T5010), in addition to increase by 1.9 °C and 1.2 °C in the melting temperature (Tm), respectively. The mechanism responsible for the enhanced thermostability was elucidated through the comprehensive analysis of molecular structure. This study shows that the thermostability of CPA can be improved by the multiple computer-aided rational design based on amino acid preferences at β-turns, broadening its industrial applicability of OTA degradation and providing a valuable strategy for the protein engineering of mycotoxin degrading enzymes.

Density functional theory studies on molecular structure, vibrational spectra, AIM, HOMO-LUMO, electronic properties, and NBO analysis of benzoic acid monomer and dimer

In this study, the molecular structure, vibrational frequencies, and atom-in-molecule (AIM) analysis of the benzoic acid monomer and dimer were investigated. Geometry optimization and vibrational frequency calculations for the monomer and dimer were carried out at the density functional theory (DFT) level with the 6-311++G(2d,p) basis set. UV-Vis spectroscopy and electronic properties (i.e., excitation energies, oscillator strengths) were calculated by time-dependent DFT (TD-DFT) in different solvents. The calculated absorption values mainly represented excitation from HOMO-1 (H-1)  LUMO and HOMO  LUMO+2 (L+2). The structure-activity relationship was interpreted by its molecular electrostatic potential (MEP) surface, which is very useful to the research of molecular structures and their physiochemical-property relationships. The highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy was analysed. The HOMO-LUMO energy gap and other related molecular properties were also calculated. In addition, natural bond orbital (NBO) analysis was carried out to investigate the various intra-intermolecular interactions in the molecular system.

Effect of different fiber sizing on basalt fiber-reinforced cement-based materials at low temperature: From macro mechanical properties to microscopic mechanism

The interfacial bonding performance between basalt fiber bundles with three type of sizing agent and cement-based materials at different curing environment was studied through analyses on pull-out tests and scanning electron microscope (SEM) results. The mechanical development law of three type of basalt fiber reinforced concrete (BFRC) was studied through analyses on mechanical property tests and computed tomography (CT) results and theoretical analysis of molecular structure. It is concluded that: (1) The low-temperature environment significantly deteriorates the bonding properties of the basalt fiber and the cement mortar. The effect of bonding strength of basalt fiber cement mortar (BFCM) specimens with different fiber sizing agents differs significantly: dispersed type > flexible type > cluster type; (2) The SEM micro-morphology and CT scanning analysis show that the type of sizing agent affects the optimal volume dose of basalt fiber in concrete. Besides, the type of sizing agent affects the formation and development of the interface transition zone between the fiber and the cement matrix. (3) The differences in the molecular structure of the sizing agents have a significant effect on the interfacial properties of the basalt fiber-cement matrix, in which sizing agent containing KH560 component is better for the interface improvement between fiber and cement matrix. Large molecular weight epoxy resins may reduce the surface roughness of the basalt fiber sizing agents.

Transesterification of phosphatidylcholine with DHA-rich algal oil using immobilized Candida antarctica lipase B to produce DHA-phosphatidylcholine

Docosahexaenoic acid (DHA) enriched with phospholipids (PLs) (DHA-PLs) is a type of structured PL with good physicochemical and nutritional properties. Compared to PLs and DHA, DHA-PLs has higher bioavailability and structural stability and many nutritional benefits. To improve the enzymatic synthesis of DHA-PLs, this study investigated the preparation of phosphatidylcholine (PC) enriched with DHA (DHA-PC) via enzymatic transesterification of algal oil, which is rich in DHA-triglycerides, using immobilized Candida antarctica lipase B (CALB). The optimized reaction system incorporated 31.2% DHA into the acyl chain of PC and converted 43.6% PC to DHA-PC within 72 h at 50 °C, 1:8 PC: algal oil mass ratio, 25% enzyme load (based on total substrate mass), and 0.02 g/mL molecular sieve concentration. Consequently, the side reactions of PC hydrolysis were effectively suppressed and products with high PC content (74.8%) were produced. Molecular structure analysis showed that exogenous DHA was specifically incorporated into the sn-1 site of the PC by immobilized CALB. Furthermore, the evaluation of reusability with eight cycles showed that the immobilized CALB had good operational stability in the present reaction system. Collectively, this study demonstrated the applicability of immobilized CALB as a biocatalyst for synthesizing DHA-PC and provided an improved enzyme-catalyzed method for future DHA-PL synthesis.

Crystal structure of the pilus-specific sortase from early colonizing oral Streptococcus sanguinis captures an active open-lid conformation

Dental plaque is a complex microbial biofilm community of many species and a major cause of oral infections and infectious endocarditis. Plaque development begins when primary colonizers attach to oral tissues and undergo coaggregation. Primary colonizers facilitate cellular attachment and inter-bacterial interactions through sortase-dependent pili (or fimbriae) extending out from their cell surface. Consequently, the sortase enzyme is viewed as a potential drug target for controlling biofilm formation and avoiding infection. Streptococcus sanguinis is a primary colonizing bacterium whose pili consist of three different pilin subunits that are assembled together by the pilus-specific (C-type) SsaSrtC sortase. Here, we report on the crystal structure determination of the recombinant wild-type and active-site mutant forms of SsaSrtC. Interestingly, the SsaSrtC structure exhibits an open-lid conformation, although a conserved DPX motif is lacking in the lid. Based on molecular docking and structural analysis, we identified the substrate-binding residues essential for pilin recognition and pilus assembly. We also demonstrated that while recombinant SsaSrtC is enzymatically active toward the five-residue LPNTG sorting motif peptide of the pilins, this activity is significantly reduced by the presence of zinc. We further showed that rutin and α-crocin are potential candidate inhibitors of the SsaSrtC sortase via structure-based virtual screening and inhibition assays. The structural knowledge gained from our study will provide the means to develop new approaches that target pilus-mediated attachment, thereby preventing oral biofilm growth and infection.

Molecular characterization, structural and expression analysis of twelve CXC chemokines and eight CXC chemokine receptors in largemouth bass (Micropterus salmoides).

The chemokine-receptor system plays important roles in the leukocyte trafficking, inflammation, immune cell differentiation, cancer and other biological processes. In the present study, the sequence features, structures and expression patterns of twelve CXC chemokine ligands (CXCL8a.1, CXCL8a.2, CXCL8b.1, CXCL8b.2, CXCL12a, CXCL12b, CXCL13.1, CXCL13.2, CXCL14, CXCL18a, CXCL18b and CXCL19) and eight CXC chemokine receptors (CXCR1, CXCR2, CXCR3.1, CXCR3.2, CXCR3.3, CXCR4a, CXCR4b and CXCR5) of largemouth bass (Micropterus salmoides) were analyzed. All the CXCLs and CXCRs of largemouth bass shared high sequence identities with their teleost counterparts and possessed conserved motifs and structures of CXCLs and CXCRs family. Realtime qPCR revealed that these CXCLs and CXCRs were ubiquitously expressed in all examined tissues, with high expression levels in the immune-related tissues (spleen, head kidney, and gill). Following lipopolysaccharide (LPS) and polyinosinic-polycytidylic acid (polyI:C) stimulations, most of these CXCLs and CXCRs were significantly up-regulated in spleen. In addition, the potential interacted molecules of these CXCLs and CXCRs were analyzed by protein-protein interaction network analysis. To the best of our knowledge, this is the first study that in detail analyzes the CXCLs and CXCRs of largemouth bass. Our results provide valuable basis for study the function and mechanism of chemokine-receptor system in largemouth bass.

Identification of dietary compounds that interact with the circadian clock machinery: Molecular docking and structural similarity analysis

The molecular clock is vital for regulating circadian rhythms in various physiological processes, and its dysregulation is associated with multiple diseases. As such, the use of small molecule modulators to regulate the molecular clock presents a promising therapeutic approach. In this study, we generated a homology model of the human circadian locomotor output cycles kaput (CLOCK) protein to evaluate its ligand binding sites. Using molecular docking, we obtained further insights into the binding mode of the control compound CLK8 and explored a selection of dietary compounds. Our investigation of dietary compounds was guided by their potential interactions with the retinoic acid-related orphan receptors RORα/γ, which are involved in circadian regulation. Through the molecular similarity and docking analyses, we identified oleanolic acid demethyl, 3-epi-lupeol, and taraxasterol as potential ROR-interacting compounds. These compounds may exert therapeutic effects through their modulation of RORα/γ activity and subsequently influence the molecular clock. Overall, our study highlights the potential of small molecule modulators in regulating the molecular clock and the importance of exploring dietary compounds as a source of such modulators. Our findings also provide insights into the binding mechanisms of CLK8 and shed light on potential compounds that can interact with RORs to regulate the molecular clock. Future investigations could focus on validating the efficacy of these compounds in modulating the molecular clock and their potential use as therapeutic agents.

A fast and efficient tool for the structural characterization of marine dissolved organic matter: Nonuniform sampling 2D COSY NMR

AbstractAn in‐depth structural characterization of marine dissolved organic matter (DOM) is crucial for a better understanding of its connection to marine and global biogeochemical cycles. High‐field nuclear magnetic resonance (NMR) spectroscopy in general and two‐dimensional (2D) correlation spectroscopy (COSY) in particular are powerful tools for the molecular level structural analysis of marine DOM. These 2D NMR experiments demand prolonged experimental times of days to weeks per sample due to the requirement of a large number of experiments to record the second dimension (t1) of the 2D NMR experiment. Herein, we demonstrate the efficacy of nonuniform sampling (NUS) in 2D COSY, which (i) reduces the measurement time by half without compromising spectral quality and (ii) enhances the signal intensity for the given experiment time. This approach can lead to substantial progress in the structural analysis of previously poorly characterized marine DOM. NUS COSY has been exemplified on two solid‐phase extracted DOM samples from the surface and deep ocean at 800 MHz and 1.2 GHz instruments. A dramatic improvement in sensitivity and spectral resolution is observed in NUS COSY spectra recorded at 1.2 GHz instrument when compared to 800 MHz instrument. NUS COSY NMR is versatile and anticipated to have significant potential for uncovering the hidden molecular diversity of DOM from various aquatic environments within a reasonable timeframe. The introduction of NUS into the environmental sciences was long overdue, and our study now opens the door for a wide field of new applications of NMR in the marine and aquatic sciences.

Insights on the Molecular Orientation of Oligo(p-phenylene vinylene) Derivatives with Alkyl Chains in Langmuir Films

One of the oligo(p-phenylene vinylene) derivatives having alkyl chains, OPV-1, is known to form characteristic rod-shaped nanoaggregates on the water surface, and thin films with aligned nanoaggregates can be obtained by the Langmuir–Blodgett (LB) technique. Although the molecular aggregation and orientation of the “conjugated rings part” in the LB films have already been investigated, analysis of the detailed molecular structure involving the “alkyl chains” is left behind. In the present study, to reveal the role of the alkyl chains in the molecular aggregation in Langmuir films prior to the LB transfer, infrared (IR) external reflection spectroscopic measurements on the water surface are carried out. It has been revealed that not only the conjugated rings of OPV-1 but also the alkyl chains with an ordered conformation are lying on the water surface. The characteristic orientation is found to be kept on a solid substrate even after the LB transfer by IR p-polarized multiple-angle incidence resolution spectrometry (pMAIRS). In addition, pMAIRS was first employed for analyses of the biaxial orientation in the LB films, and the molecular orientations for the conjugated rings and the alkyl chains were quantitatively evaluated from both in-plane and out-of-plane perspectives.

CO2 laser enhanced rapid IRMPD spectroscopy for glycan analysis

Infrared Multiple Photon Dissociation (IRMPD) spectroscopy, a combination of Mass Spectrometry (MS) and InfraRed Ion Spectroscopy offers unprecedented performance for molecular structure analysis by adding a spectroscopic dimension to MS workflows. The potential of such approach is particularly relevant for glycomics because carbohydrates of a given mass exist in a large variety of isomers that cannot be resolved by MS alone. We recently reported the development of a rapid and automated IRMPD setup that allowed the acquisition of IR spectra within a few seconds. This rapid IRMPD showed excellent performances in the case of protonated species but also severe limitations when applied to other types of ions. Here we combine a fixed wavelength CO2 laser with a tuneable high repetition rate IR laser to enhance the laser-induced fragmentation. We have applied this method to typical cases encountered in glycan analysis: sodiated species obtained with glycans extracted from natural biological samples, identification of isomers of lithiated hexoses and analysis of acidic negatively charged monosaccharides. This opens new avenues in the development of IRMPD as an analytical tool for glycans.

Progress in the Detection of Cerebrospinal Fluid by Raman Spectroscopy

Abstract: As a precious sterile body fluid, cerebrospinal fluid (CSF) examination plays an important role in the diagnosis of many clinical diseases. Early diagnosis can significantly improve these diseases survival rate. Raman spectroscopy is a scattering spectrum that has been used for the research and analysis of molecular structures. It has been widely used in many fields, such as protein detection, tumor genes, microbiological pathogen compound materials, and food and medical monitoring, with high sensitivity and specificity. In this review, we briefly introduce the mechanism of Raman spectroscopy and summarize its progress in detecting cerebrospinal fluid, mainly focusing on the application of neurodegenerative diseases by Raman spectroscopy. Meanwhile, we also prospect the development of Raman spectroscopy in the detection of CSF and other fluids.

Microsatellite marker assisted molecular diversity and population structure analysis of Kaempferia galanga Linn. germplasm collected from different parts of India

Kaempferia galanga Linn. is an endangered medicinal and aromatic crop with a wide range of importance in the field of pharmaceutical industries. The current study is sought to examine the molecular variance and population diversity for the first time within the core collection of K. galanga germplasm. For this study, a total of 132 accessions of K. galanga were collected from various states of India and all the germplasm has been maintained ex-situ at the experimental farm of CSIR-NEIST, Jorhat. Initially, 58 simple sequence repeats (SSR) markers were tested among them 48 markers that were the most efficient, sensitive, with positive predictive and polymorphism were used in the study. The population structure analysis of K. galanga showed nine clusters based on the Bayesian model. The estimated population heterozygosity ranged from 0.117 to 0.250. According to the Analysis of molecular variance study (AMOVA), the variation within the population (68%) was more than among the population (32%). The genetic diversity among the population (Fst) was in the range of 0.28–0.60. The accessions under study demonstrated a high amount of polymorphism with a 99.4% polymorphism observed in molecular investigation. The outcome of the study would help in the identification of the genetic variance for unique germplasm which would be of great aid in the breeding program of K. galanga.

Genetic Diversity Assessment of Spanish and Some Endangered Tunisian Pea (Pisum sativum L.) Accessions Based on Microsatellite Markers (SSRs).

In the current investigation, 28 accessions of Spanish and Tunisian peas were characterized by eight SSR polymorphic markers to assess their genetic diversity. Many methods have been applied to evaluate these relationships including diversity indices, analysis of molecular variance, cluster analysis, and population structure. The means of diversity indices, the polymorphism information content (PIC), the allelic richness, and the Shannon information index were 0.51, 3.87, and 0.9, respectively. These results revealed a large polymorphism (84.15 %) which produced a higher degree of genetic distance amongst the accessions. The unweighted pair group approach with arithmetic mean divided the collection of these accessions into three major genetic clusters. Therefore, this article has clearly demonstrated the usefulness of the SSR markers that can significantly contribute to the management and conservation of pea germplasm in these countries, as well as to future reproduction.

Genome-Wide Analysis of the Expansin Gene Family in Populus and Characterization of Expression Changes in Response to Phytohormone (Abscisic Acid) and Abiotic (Low-Temperature) Stresses.

Expansins are a group of cell wall enzyme proteins that help to loosen cell walls by breaking hydrogen bonds between cellulose microfibrils and hemicellulose. Expansins are essential plant proteins that are involved in several key processes, including seed germination, the growth of pollen tubes and root hairs, fruit ripening and abscission processes. Currently, there is a lack of knowledge concerning the role of expansins in woody plants. In this study, we analyzed expansin genes using Populus genome as the study target. Thirty-six members of the expansin gene family were identified in Populus that were divided into four subfamilies (EXPA, EXPB, EXLA and EXLB). We analyzed the molecular structure, chromosome localization, evolutionary relationships and tissue specificity of these genes and investigated expression changes in responses to phytohormone and abiotic stresses of the expansin genes of Populus tremula L. (PtEXs). Molecular structure analysis revealed that each PtEX protein had several conserved motifs and all of the PtEXs genes had multiple exons. Chromosome structure analysis showed that the expansin gene family is distributed on 14 chromosomes. The PtEXs gene family expansion patterns showed segmental duplication. Transcriptome data of Populus revealed that 36 PtEXs genes were differently expressed in different tissues. Cis-element analysis showed that the PtEXs were closely associated with plant development and responses to phytohormone and abiotic stress. Quantitative real-time PCR showed that abscisic acid (ABA) and low-temperature treatment affected the expression of some PtEXs genes, suggesting that these genes are involved in responses to phytohormone and abiotic stress. This study provides a further understanding of the expansin gene family in Populus and forms a basis for future functional research studies.

Synthesis, crystal and molecular structure, vibrational properties, DFT and Hirshfeld surface analyses of ethyl 1-isobutyl-3,6-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylate

Thienopyrimidine derivatives exhibit extensive pharmacological properties in medicinal chemistry. In this study, ethyl 1-isobutyl-3,6-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylate with a thienopyrimidine core is synthesized using a four-step reaction design. And subsequently characterized by 1H NMR, 13C NMR, FT-IR, and mass spectroscopy. Further, X-ray diffraction (XRD) is used to detect the single-crystal structure of the target compound, whereas the density functional theory is used to optimize its molecular structure. Evidently the calculated values and those obtained from the XRD are fully consistent. To further understand the physicochemical properties of the compound, its molecular electrostatic potential and leading edge molecular orbitals are determined. Finally, a reliable vibration assignment of the compound is performed according to the characteristic vibrational absorption band, and the atom-pair contacts of the crystal are explained by Hirschfeld surface analysis.

Sequence-based allelic variations and frequencies for 22 autosomal STR loci in the Lebanese population

This is the first study that characterizes the sequence-based allelic variations of 22 autosomal Short Tandem Repeat (aSTR) loci in a population dataset collected from Lebanon. Genomic DNA extracts from 195 unrelated Lebanese individuals were amplified with PowerSeq 46GY System Prototype. Targeted amplicons were subjected to DNA library preparation and sequenced on the Verogen MiSeq FGx Sequencing System. Raw FASTQ data files were processed by STRait Razor v3. Sequence strings were annotated according to the considerations of the DNA Commission of the International Society for Forensic Genetics (ISFG) and tabulated herein with their respective allelic frequencies and GeneBank accession and version numbers. The sequenced Lebanese dataset resulted in 429 distinct allelic sequences as compared to the 236 alleles identified by length only. The increase in the number of alleles was observed at 18 out of 22 aSTR loci and was attributed to the sequence variations residing in both the STR repeat motifs and flanking regions. The study uncovered 25 novel aSTR allelic sequences across 12 loci for which GenBank records did not previously exist in the STRSeq BioProject, PRJNA380127. For a concordance check, the length-based allelic calls derived from the full sequences were compared to those genotyped using capillary electrophoresis (CE) methods. Population genetic parameters relevant to the evaluation of forensic DNA evidence were assessed for the sequence-based data and compared to the parameters generated from the length-based information. Using the sequence-based data, Analysis of MOlecular VAriance (AMOVA), genetic distances, and population genetic structure were evaluated for 1231 individuals sampled from the Lebanese and four U.S. populations (African American, Asian, Caucasian, and Hispanic). The results were tabulated and visualized in a population tree, multidimensional scaling scatter plots, and bar plots. This newly established sequence-based database for the Lebanese population can be beneficial for extending NGS applicability to casework or paternity testing and assessing the strength of evidence for NGS-STR profiles. The described novel sequence variants at certain loci can further help in the effort to characterize the sequence diversity of STR markers from different populations around the world.