All Stories

  1. Sub-acute toxicity studies and dynamics-based molecular insights on the in vivo antimalarial activity of Ilex umbellulata (Wall.) Loes bark in Plasmodium berghei-infected mice
  2. In-silico investigations of bioactive compounds from ginger against Lassa fever virus nucleoprotein
  3. In Silico design and evaluation of novel anti-tubercular agents as Inha inhibitors through a virtual screening approach
  4. In silico evaluation of the anti Helicobacter pylori activity of selected bioactive compounds from Aloe vera
  5. Low expression of MKRN1 promotes leukemia cell proliferation
  6. Therapeutic potential of Moringa oleifera phytochemicals as modulators of cathepsin B for Alzheimer’s disease management: insights from molecular docking and dynamics simulations
  7. Molecular Docking and Dynamics of 2,5-Pyrrolidinedione Analogue Using the SARS-CoV-2 Main Protease as Target Protein
  8. In-silico screening of small compounds against Lassa fever haemorrhagic virus nucleoprotein
  9. In-silico design and evaluation of quinoline-dione derivatives as Mycobacterium tuberculosis DprE1 inhibitors
  10. Discovery of novel thiazolopyrimidine derivatives targeting topoisomerase II: Design, synthesis, antiproliferative evaluation, molecular docking and apoptosis inducing activity
  11. Investigation of the antimalarial efficacy of Ilex umbellulata (Wall.) Loes. bark against Plasmodium falciparum using in-vitro whole-cell assays, GC-MS, LC-ToF-MS, and multi-step computational studies
  12. In-vitro and in-silico exploration of glycogen phosphorylase inhibition by Aloe sinkatana anthraquinones
  13. Identification of natural product inhibitors as potential drug candidates for treating Alzheimer's disease: molecular docking, molecular dynamics simulations, MM/GBSA and pharmacokinetics
  14. Clinical characteristics and genetic mutation analysis in 18 pediatric patients with Shwachman-Diamond syndrome
  15. KIFC1 inhibition: Exploring the potential of propolis-derived small molecules for targeting cancer progression through in silico analysis
  16. In silico analysis to explore the therapeutic potential of propolis-derived small molecules as matriptase inhibitors to suppress breast cancer growth and metastasis
  17. In-silico design of 3-Methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione Inhibitors against Tuberculosis via Docking and Dynamics Simulation Techniques, and Pharmacokinetic Evaluation
  18. Revealing the Therapeutic Potential of Pituranthos scoparius: Phytochemical Composition, Biological Activities, and Abiotic Stress Resilience Through In Vitro and In Silico Analyses from the Algerian Sahara
  19. Integrated Experimental and Computational Study of Imidazopyridine Derivatives: Synthesis, DFT, Molecular Docking and Dynamic Simulations
  20. Insight Study For Repurposing Of Certain Anti‐Inflammatory Drugs Based On Aspirin and Salicylic Acid Scaffolds For The Treatment of Cancer as CDKs Inhibitors: Cheminformatics and Anticancer Studies
  21. Wild-Type TP53 Predicts Poor Prognosis in Lower-Grade Glioma via TP53-CXCL14-GATA3 Axis
  22. In silico discovery of new ornithine decarboxylase inhibitor with potential for human African trypanosomiasis treatment
  23. Mechanistic approach in remedy of diabetes through plant bioactive polyphenolic compounds: an insilico study for modern drug discovery
  24. GATA3 and aging raise the susceptibility of metastasis to high-grade serous ovarian carcinoma
  25. Allosteric activation of AMPK ADaM’s site by structural analogs of Epigallocatechin and Galegine: computational molecular modeling investigation
  26. Boosting the catalytic efficiency of UGT51 for efficient production of rare ginsenoside Rh2
  27. Synthesis, characterization, and biological activity of silver nanofibers essential oils of prunus dulcis
  28. Computational design, pharmacokinetics, molecular docking and molecular dynamic simulation of novel anti-tubercular inhibitors
  29. Uncovering Potential Novel Antidiabetic Compounds from African Traditional Medicinal Plants: A Computer-Aided Study
  30. MiR-34a regulates renal circadian rhythms during cisplatin-induced nephrotoxicity
  31. Molecular dynamics-based computational investigations on the influence of tumor suppressor p53 binding protein against other proteins/peptides
  32. Synthesis, characterization, and biological activity of silver nanofibers essential oils of prunus dulcis
  33. Synthesis, characterization, antioxidant activity, docking and simulation of potential anticancer agents of azo dye for pyridyl and its palladium(II) complex
  34. In-silico assessment of bioactive compounds from chewing stick (Salvadora persica) against N-acetylneuraminate lyase (5ZKA) of Fusobacterium nucleatum involved in salicyclic acid metabolism
  35. Interactions between microbiota and uterine corpus endometrial cancer: A bioinformatic investigation of potential immunotherapy
  36. Cheminformatic evaluation of the multi-protein binding potential of some diselenide derivatives: A plausible drug discovery approach for leishmaniasis
  37. Structure-based discovery of F. religiosa phytochemicals as potential inhibitors against Monkeypox (mpox) viral protein
  38. Synthesis, characterization, DFT, ADMET, MD analysis and molecular docking of C-3 functionalized imidazo[1,2-a]pyridine motifs
  39. Synthesis, Characterization, Antibacterial, and Molecular Docking and Dynamics Studies of Novel 2-thioxoimidazolidin-4-one Analogue
  40. Potential inhibitors of VEGFR1, VEGFR2, and VEGFR3 developed through Deep Learning for the treatment of Cervical Cancer
  41. Green synthesis of bio-mediated silver nanoparticles from Persea americana peels extract and evaluation of their biological activities: In vitro and in silico insights
  42. Ganoderic acid A targets IL-1R1 and disrupts IL-1β binding in human cancer cells
  43. Multitarget strategy of GATA3 and high-grade serous ovarian carcinoma: Where are we now?
  44. Real-world evidence: Risdiplam in a patient with spinal muscular atrophy type I with a novel splicing mutation and one SMN2 copy
  45. Evaluation of chalcones as new glycogen phosphorylase inhibitors – an in-vitro and in-silico approach
  46. In-silico investigations of novel tacrine derivatives potency against Alzheimer's disease
  47. Molecular dynamic analyses of the interaction of SARS-CoV-1 or 2 variants with various angiotensin-converting enzyme-2 species
  48. PDL-1 and insulin resistance in obesity: a possible pathway for macrovascular disease
  49. Inhibition of respiratory syncytial virus by Daclatasvir and its derivatives: synthesis of computational derivatives as a new drug development
  50. Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecular fingerprints
  51. Dual inhibitory potential of ganoderic acid A on GLUT1/3: computational and in vitro insights into targeting glucose metabolism in human lung cancer
  52. Cholinesterase Inhibitory Activity of Paeoniflorin: Molecular Dynamics Simulation, and In Vitro Mechanistic Investigation
  53. Potential honey bee (Apis mellifera) allergens associated with IgE-mediated allergy- An In-silico study
  54. Fullerene (C60) Supplementation Stimulated Anammox Granules at Low Doses and Inhibition Occurred at High Doses: Phenomenon and Mechanism
  55. Development and optimization of film forming non-pressurized liquid bandage for wound healing by Box-Behnken statistical design
  56. Cheminformatics-based discovery of new organoselenium compounds with potential for the treatment of cutaneous and visceral leishmaniasis
  57. Identification of novel dual acting ligands targeting the adenosine A2A and serotonin 5-HT1A receptors
  58. Relationship between gut microbiota dysbiosis and immune indicator in children with sepsis
  59. Preparation of LSPR enhanced Z-scheme Pd/WO3@SnO2 for photocatalytic decomposition of organic compounds under simulated sunlight
  60. Promising Experimental Anti-SARS-CoV-2 Agent “SLL-0197800”: The Prospective Universal Inhibitory Properties against the Coming Versions of the Coronavirus
  61. Combination of Synonymous and Missense Mutations in JAK3 Gene Contributes to Severe Combined Immunodeficiency in One Child
  62. Metformin as a promising target for DPP4 expression: computational modeling and experimental validation
  63. CTLA-4 and ovarian cancer residual tumors: the dark side of debulking surgery
  64. In-silico screening of Acacia pennata and Bridelia retusa reveals pinocembrin-7-O-β-D-glucopyranoside as a promising β-lactamase inhibitor to combat antibiotic resistance
  65. Potential Effect of Baobab’s Polyphenols as Antihyperlipidemic Agents: In Silico Study
  66. Acute necrotizing encephalopathy in children with COVID-19: a retrospective study of 12 cases
  67. Immune Checkpoint Inhibitors: Recent Clinical Advances and Future Prospects
  68. Molecular interactions, binding stability, and synergistic inhibition on Acetylcholinesterase activity of Safranin O in combination with Quercetin and Gallic acid: In vitro and in silico study
  69. Molecular modeling study of micro and nanocurcumin with in vitro and in vivo antibacterial validation
  70. Interplay between LPL and GPIHBP1 in COVID-19 patients: a possible mechanism for post-recovery cardiomyopathy
  71. Microplastics in canned, salt-dried, and instant sea cucumbers sold for human consumption
  72. Molecular dynamic and bioinformatic studies of metformin-induced ACE2 phosphorylation in the presence of different SARS-CoV-2 S protein mutations
  73. Constituents of Stachys plants as potential dual inhibitors of AChE and NMDAR for the treatment of Alzheimer’s disease: a molecular docking and dynamic simulation study
  74. Syphilis mimetic nanoparticles for cuproptosis-based synergistic cancer therapy via reprogramming copper metabolism
  75. Dual synergistic inhibition of COX and LOX by potential chemicals from Indian daily spices investigated through detailed computational studies
  76. Synthesis, characterization, antimicrobial studies, and molecular docking studies of transition metal complexes formed from a benzothiazole-based azo ligand
  77. Synthesis, characterization, antimicrobial studies, and molecular docking studies of transition metal complexes formed from a benzothiazole-based azo ligand
  78. Exploring particulate methane monooxygenase (pMMO) proteins using experimentation and computational molecular docking
  79. N ‐Aroyl‐ N′ ‐(1‐Naphthyl)‐ N′′ ‐aryl guanidines as a New Entry to Urease Inhibitors: Synthesis, Kinetic Mechanism, Molecular Docking and MD Simulation Studies
  80. Revisiting macrophages in ovarian cancer microenvironment: development, function and interaction
  81. Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation of EGFR for the Clinical Treatment of Glioblastoma
  82. Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative
  83. Study on Molecular Anti-tumor Mechanism of 2-Thiohydantoin Derivative based on Molecular Docking and Bioinformatic Analyses
  84. GC-MS Based Metabolite Profiling, and Anti-Inflammatory Activity of Aqueous Extract of Myrica esculenta through In Vitro and In Silico Approach
  85. Distinct roles of carbohydrate-binding modules in multidomain β-1,3–1,4-glucanase on polysaccharide degradation
  86. Remodeling articular immune homeostasis with an efferocytosis-informed nanoimitator mitigates rheumatoid arthritis in mice
  87. Multi-target molecular dynamic simulations reveal glutathione-S-transferase as the most favorable drug target of knipholone in Plasmodium falciparum
  88. Novel Investigational Anti-SARS-CoV-2 Agent Ensitrelvir “S-217622”: A Very Promising Potential Universal Broad-Spectrum Antiviral at the Therapeutic Frontline of Coronavirus Species
  89. Above the Invasive and Ornamental Attributes of the Traveler’s Palm: An In Vitro and In Silico Insight into the Anti-Oxidant, Anti-Enzymatic, Cytotoxic and Phytochemical Characterization of Ravenala madagascariensis
  90. Novel slow-binding reversible acetylcholinesterase inhibitors based on uracil moieties for possible treatment of myasthenia gravis and protection from organophosphate poisoning
  91. A bioinformatic analysis of the role of TP53 status on the infiltration of CD8+ T cells into the tumor microenvironment
  92. Evaluation of a series of nucleoside analogs as effective anticoronaviral-2 drugs against the Omicron-B.1.1.529/BA.2 subvariant: A repurposing research study
  93. Trojan Horse Nanocapsule Enabled in Situ Modulation of the Phenotypic Conversion of Th17 Cells to Treg Cells for the Treatment of Multiple Sclerosis in Mice
  94. A Series of Adenosine Analogs as the First Efficacious Anti‐SARS‐CoV‐2 Drugs against the B.1.1.529.4 Lineage: A Preclinical Repurposing Research Study
  95. Antibacterial and antibiofilm activity of mannose-modified chitosan/PMLA nanoparticles against multidrug-resistant Helicobacter pylori
  96. Inhibition of the predicted allosteric site of the SARS-CoV-2 main protease through flavonoids
  97. Novel Copper Oxide Bio-Nanocrystals to Target Outer Membrane Lectin of Vancomycin-Resistant Enterococcus faecium (VREfm): In Silico, Bioavailability, Antimicrobial, and Anticancer Potential
  98. Insight into the Hantaan virus RNA-dependent RNA polymerase inhibition using in-silico approaches
  99. A Comprehensive Study of N-Butyl-1H-Benzimidazole
  100. In-silico studies of glutathione peroxidase4 activators as candidate for multiple sclerosis management
  101. Forodesine and Riboprine Exhibit Strong Anti-SARS-CoV-2 Repurposing Potential: In Silico and In Vitro Studies
  102. GATA3 as an immunomodulator in obesity-related metabolic dysfunction associated with fatty liver disease, insulin resistance, and type 2 diabetes
  103. Hypertension is still a moving target in the context of COVID‐19 and post‐acute COVID‐19 syndrome
  104. Stimulating the Fermentation Process of Industrial Food Waste via Nonionic Surfactant/Graphene Nanosheet Combined Supplementation
  105. Cardiovascular complications in the post-acute COVID-19 syndrome: A novel perspective down the road
  106. Dual Computational and Biological Assessment of Some Promising Nucleoside Analogs against the COVID-19-Omicron Variant
  107. Multifunctional nanoparticles based on marine polysaccharides for apremilast delivery to inflammatory macrophages: Preparation, targeting ability, and uptake mechanism
  108. Identification and Inhibition of the Druggable Allosteric Site of SARS-CoV-2 NSP10/NSP16 Methyltransferase through Computational Approaches
  109. MD Simulation Studies for Selective Phytochemicals as Potential Inhibitors against Major Biological Targets of Diabetic Nephropathy
  110. Intracavity generation of glioma stem cell–specific CAR macrophages primes locoregional immunity for postoperative glioblastoma therapy
  111. In Silico Study and Excito-Repellent Activity of Vitex negundo L. Essential Oil against Anopheles gambiae
  112. Rhamnolipid-Coated Iron Oxide Nanoparticles as a Novel Multitarget Candidate against Major Foodborne E. coli Serotypes and Methicillin-Resistant S. aureus
  113. Epigenetic drug (XL019) JAK2 inhibitor increases mitochondrial function in brown adipocytes by upregulating mitochondrial uncoupling protein 1 (UCP1), screening of epigenetic drug libraries, cell viability, and in-silico studies
  114. Computational studies on potential new anti-Covid-19 agents with a multi-target mode of action
  115. Comprehensive structural and functional characterization of a seed γ-thionin as a potent bioactive molecule against fungal pathogens and insect pests
  116. Berberine chloride (dual topoisomerase I and II inhibitor) modulate mitochondrial uncoupling protein (UCP1) in molecular docking and dynamic with in-vitro cytotoxic and mitochondrial ATP production
  117. Sarcorucinine-D Inhibits Cholinesterases and Calcium Channels: Molecular Dynamics Simulation and In Vitro Mechanistic Investigations
  118. Chalcone Scaffolds Exhibiting Acetylcholinesterase Enzyme Inhibition: Mechanistic and Computational Investigations
  119. Bioinspired nano-painting on orthopedic implants orchestrates periprosthetic anti-infection and osseointegration in a rat model of arthroplasty
  120. In-silico investigation of phenolic compounds from leaves of Phillyrea angustifolia L. as a potential inhibitor against the SARS-CoV-2 main protease (Mpro PDB ID:5R83) using a virtual screening method
  121. Glycyrrhizin (Glycyrrhizic Acid) HMGB1 (high mobility group box 1) inhibitor upregulate mitochondrial function in adipocyte, cell viability and in-silico study
  122. Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation and Pharmacokinetic modelling of Cyclooxygenase-2 (COX-2) inhibitor for the clinical treatment of Colorectal Cancer
  123. Anticancer, antioxidant activities and molecular docking study of thiazolidine-4-one and thiadiazol derivatives
  124. The role of GATA3 in the metastasis of triple-negative breast cancer and high-grade serous ovarian cancer
  125. Synthesis, crystal structure, hirshfeld surface analysis, molecular docking and molecular dynamics studies of novel olanzapinium 2,5-dihydroxybenzoate as potential and active antipsychotic compound
  126. Trigonella foenum-graecum Methanolic Extract on Isolated Smooth Muscles and Acetylcholinesterase Enzyme: An In Vitro and Mechanistic In Silico Investigation
  127. Structure-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation of VEGF inhibitors for the clinical treatment of Ovarian Cancer
  128. Computational Investigations for Identification of Bioactive Molecules from Baccaurea ramiflora and Bergenia ciliata as Inhibitors of SARS-CoV-2 Mpro
  129. Inhaled mRNA Nanoformulation with Biogenic Ribosomal Protein Reverses Established Pulmonary Fibrosis in a Bleomycin‐Induced Murine Model
  130. Spectroscopic, Solvation Effects and MD Simulation of an Adamantane-Carbohydrazide Derivative, a Potential Antiviral Agent
  131. Corrigendum: Effects of Zinc Oxide Nanoparticles Synthesized Using Aspergillus niger on Carbapenem-Resistant Klebsiella pneumonia In Vitro and In Vivo
  132. Molecular dynamic study of SARS-CoV-2 with various S protein mutations and their effect on thermodynamic properties
  133. Correction to: Arabidopsis NLP7 improves nitrogen use efficiency and yield in cotton
  134. Arabidopsis NLP7 improves nitrogen use efficiency and yield in cotton
  135. Molecular docking and dynamic simulations of Cefixime, Etoposide and Nebrodenside A against the pathogenic proteins of SARS-CoV-2
  136. Preparation, urease inhibition mechanisms, and anti-Helicobacter pylori activities of hesperetin-7-rhamnoglucoside
  137. Novel Slow-Binding Reversible Acetylcholinesterase Inhibitors Based on Uracil Moieties for Possible Treatment of Myasthenia Gravis and Protection from Organophosphate Poisoning
  138. Computational Study of SARS-CoV-2 RNA Dependent RNA Polymerase Allosteric Site Inhibition
  139. Novel Schiff Bases Ligands and Their Complexes: Thermal Analysis, Antibacterial Activity, and Molecular Docking
  140. In silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus - Vector insecticides
  141. In silico studies on phytochemicals to combat the emerging COVID-19 infection
  142. Phenolic profile, antioxidant and enzyme inhibition properties of seed methanolic extract of seven new Sunflower lines: From fields to industrial applications
  143. Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2: DFT, QSAR, molecular docking, molecular dynamics simulation, and in-silico pharmacokinetic and toxicity studies
  144. What are the challenges faced by COVID-19 vaccines?
  145. Effects of Zinc Oxide Nanoparticles Synthesized Using Aspergillus niger on Carbapenem-Resistant Klebsiella pneumonia In Vitro and In Vivo
  146. Long-Term Impact of Transhumance Pastoralism and Associated Disturbances in High-Altitude Forests of Indian Western Himalaya
  147. Species Distribution Pattern and Their Contribution in Plant Community Assembly in Response to Ecological Gradients of the Ecotonal Zone in the Himalayan Region
  148. Botrytis cinerea alcohol dehydrogenase mediates fungal development, environmental adaptation and pathogenicity
  149. Design of lipid-based nanocarrier for drug delivery has a double therapy for six common pathogens eradication
  150. Ebselen suitably interacts with the potential SARS-CoV-2 targets: an in-silico approach
  151. In the face of the future, what do we learn from COVID-19?
  152. Plant Resources Utilization among Different Ethnic Groups of Ladakh in Trans-Himalayan Region
  153. GATA3 as a regulator for naughty cancer-associated fibroblasts in the microenvironment of high-grade serous ovarian cancer
  154. Species-specific and altitude-related variations in stomatal features ofBerberis lyciumRoyle and B. parkeriana C.K. Schneid
  155. Co-delivery of hesperidin and clarithromycin in a nanostructured lipid carrier for the eradication of Helicobacter pylori in vitro
  156. Future Directions of Fibrosis in Medicine
  157. Are the new SARS-CoV-2 variants resistant against the vaccine?
  158. Caffeic acid derivatives (CAFDs) as inhibitors of SARS-CoV-2: CAFDs-based functional foods as a potential alternative approach to combat COVID-19
  159. Progress in research on the S protein as the target of COVID-19 vaccines
  160. Neuropilin-1 may be responsible for retinal findings in patients with COVID-19
  161. Analgesic and Anti-Inflammatory Potential of Essential Oil of Eucalyptus camaldulensis Leaf: In Vivo and in Silico Studies
  162. Reply to “Comment on ‘In Situ Mannosylated Nanotrinity-Mediated Macrophage Remodeling Combats Candida Albicans Infection’”
  163. Transplacental transmission of SARS-CoV-2 infection via NRP1
  164. Ovarian cancer immunotherapy of NF-κB may have a dark side
  165. Emerging mutations in envelope protein of SARS-CoV-2 and their effect on thermodynamic properties
  166. SnapShot: TP53 status and macrophages infiltration in TCGA-analyzed tumors
  167. Metformin and COVID‐19: A novel deal of an old drug
  168. GATA3 and stemness of high-grade serous ovarian carcinoma: novel hope for the deadliest type of ovarian cancer
  169. In situ tuning proangiogenic factor-mediated immunotolerance synergizes the tumoricidal immunity via a hypoxia-triggerable liposomal bio-nanoreactor
  170. Formononetin: Novel Deal for Androgenetic Alopecia
  171. Alkaline hydrogen peroxide pretreatment of bamboo culm for improved enzymatic release of reducing sugars using recombinant cellulases
  172. Molecular cloning, expression, purification, and functional characterization of SP‐22 gene from Bombyx mori
  173. Metformin: Ongoing Journey with Superdrug Revolution
  174. Rifabutin induced multinucleated hepatocytes in rats: an overview with future prospects
  175. Comparison of structures among Saccharomyces cerevisiae Grxs proteins
  176. Key Factors for Successful Protein Purification and Crystallization
  177. Structure analysis of yeast glutaredoxin Grx6 protein produced in Escherichia coli
  178. Structural and Biochemical Insights into the Multiple Functions of Yeast Grx3
  179. Identification of new pathogenicity related to the gene encoding hypothetical protein in the gray mold fungus (Botrytis cinerea)
  180. Effect of Coriolus versicolor glucan on the stimulation of cytokine production in sarcoma-180-bearing mice
  181. Number of Cysteine Interactions with the Activity in GRX Family
  182. Important Factors Influencing Protein Crystallization
  183. Crystal structure of yeast monothiol glutaredoxin Grx6 in complex with a glutathione-coordinated [2Fe–2S] cluster