In silico investigation of cannabinoids from Cannabis sativa leaves as a potential anticancer drug to inhibit MAPK-ERK signaling pathway and EMT induction Shabnoor IqbalMotlalepula Matsabisa Original Research Open access 06 May 2024 Article: 41
Identification of potential marine bioactive compounds from brown seaweeds towards BACE1 inhibitors: molecular docking and molecular dynamics simulations approach Anantha Krishnan DhanabalanSaranya VasudevanMohd Shahnawaz Khan Original Research 06 May 2024 Article: 40
Hub gene identification and immune infiltration analysis in hepatocellular carcinoma: Computational approach Swetha PulakuntlaShri Abhiav SinghVaddi Damodara Reddy Original Research 06 May 2024 Article: 39
Comparative analyses of anti-inflammatory effects of Resveratrol, Pterostilbene and Curcumin: in-silico and in-vitro evidences Rashmi PatilGaurang TelangNishant Vyas Original Research 02 May 2024 Article: 38
The artificial neural network selects saccharides from natural sources a promise for potential FimH inhibitor to prevent UTI infections Menamadathil DhanalakshmiMedha PandyaN. Muthulakshmi Andal Original Research 01 May 2024 Article: 37
Strategic pathway analysis for dual management of epilepsy and comorbid depression: a systems biology perspective Arvinder KaurRajiRajesh Kumar Goel Original Research 30 April 2024 Article: 36
Identifying citrus limonoids as a potential fusion inhibitor of DENV-2 virus through its in silico study and FTIR analysis Satyajit DasGeetartha SarmaPartha P. Sahu Original Research 25 April 2024 Article: 35
Identification of bio-active secondary metabolites from Actinobacteria as potential drug targets against Porphyromonas gingivalis in oral squamous cell carcinoma using molecular docking and dynamics study Zarin TajIndranil Chattopadhyay Original Research 23 April 2024 Article: 34
Molecular interaction and MD-simulations: investigation of Sizofiran as a promising anti-cancer agent targeting eIF4E in colorectal cancer Gopinath SamykannuNandhini MariyappanJeyakumar Natarajan Original Research 21 April 2024 Article: 33
Bioactive compounds from Morchella esculenta as potential inhibitors of RNA-binding protein La in ovarian cancer: a molecular modeling and quantum mechanics approach Gbenga DairoMatthew N. WardJohn J. Determan Original Research 20 April 2024 Article: 32
In silico identification and in vitro validation of alpha-hederin as a potent inhibitor of Wnt/β-catenin signaling pathway in breast cancer stem cells Tolulope Peter SaliuNirwani Natasha SeneviratneSameera Ranganath Samarakoon Original Research 12 April 2024 Article: 31
Abatement of the binding of human hexokinase II enzyme monomers by in-silico method with the design of inhibitory peptides Faranak KaramifardMahta MazaheriAli Dadbinpour Original Research 11 April 2024 Article: 30
Exploring the potential of 2-arylbenzimidazole scaffolds as novel α-amylase inhibitors: QSAR, molecular docking, simulation and pharmacokinetic studies Khalifa Sunusi AminuAdamu UzairuAbdullahi Bello Umar Original Research 11 April 2024 Article: 29
Discovery of potential epidermal growth factor receptor inhibitors from black pepper for the treatment of lung cancer: an in-silico approach Olusola Olalekan ElekofehintiIfeoluwa Rachael AdetoyiAbayomi Emmanuel Adegboyega Original Research 08 April 2024 Article: 28
Phytochemical identification and in silico elucidation of interactions of bioactive compounds from Citrullus lanatus with androgen receptor towards prostate cancer treatment Miracle Destiny DemianVictor Ikechukwu AmasiorahLilian N. Ebenyi Original Research 07 April 2024 Article: 27
Exploring the anticancer potential of fluoro flavone analogues: insights from molecular docking and dynamics studies with Aurora Kinase B Ipsa A. SinghKiran Bharat LokhandeK. Venkateswara Swamy Original Research 07 April 2024 Article: 26
Computational inhibition of S100A8 (calgranulin A) as a potential non-invasive biomarker for rheumatoid arthritis Khushboo ChoudhuryAbhipsha KhadangaRam Singh Purty Original Research 06 April 2024 Article: 25
A molecular docking exploration of the large extracellular loop of tetraspanin CD81 with small molecules Christian BaillyCorentin BedartGérard Vergoten Original Research 05 April 2024 Article: 24
Insights on the dynamic behavior of protein disulfide isomerase in the solution environment through the SAXS technique Chandrasekar SanyasiSusmida Seni BalakrishnanSuresh Kumar Muthuvel Original Research 05 April 2024 Article: 23
In vitro combination effects of plant-derived quercetin with synthetic bicalutamide on prostate cancer and normal cell lines: in silico comparison Mary Shobha Rani InalaKiranmayee Pamidimukkala Original Research 29 March 2024 Article: 22
Exploring the viability of Zeatin as a prospective therapeutic candidate for investigating the complex interplay between severe acute respiratory syndrome coronavirus (SARS-CoV) and Alzheimer’s disease A. S. SriranjiniAshish ThapliyalKumud Pant Original Research 28 March 2024 Article: 21
Computational screening of damaging nsSNPs in human SOD1 genes associated with amyotrophic lateral sclerosis identifies destabilising effects of G38R and G42D mutations through in silico evaluation Samiksha BhorSadia Haque TonnySameer Sharma Original Research 27 March 2024 Article: 20
In-silico screening of phytomolecules against multiple targets for wound management Asha ThomasSheetal ShindeSohan Chitlange Original Research 26 March 2024 Article: 19
Identification of phytoconstituents from Dicliptera paniculata and study of antibacterial activity guided by molecular docking Alekhya SarkarSudhan DebnathBimal Debnath Original Research 22 March 2024 Article: 18
Gonorrhea caused due to antimicrobial-resistant bacteria Neisseria gonorrhoeae treated using probiotic peptide Gokul SudhakaranD. KesavanJesu Arockiaraj Original Research 21 March 2024 Article: 17
GC–MS analysis, pharmacokinetic properties, molecular docking and dynamics simulation of bioactives from Curcumis maderaspatanus to target oral cancer Ronisha Shankar RaoDeepak SaravananMonisha Mohan Original Research 11 March 2024 Article: 16
In silico prospection of receptors associated with the biological activity of U1-SCTRX-lg1a: an antimicrobial peptide isolated from the venom of Loxosceles gaucho André Souza de OliveiraElias Jorge Muniz SeifPedro Ismael da Silva Junior Original Research 10 March 2024 Article: 15
Steroidal lactones from Withania somnifera effectively target Beta, Gamma, Delta and Omicron variants of SARS-CoV-2 and reveal a decreased susceptibility to viral infection and perpetuation: a polypharmacology approach Aditi SrivastavaRumana AhmadShivanand S. Dudhagi Original Research 27 February 2024 Article: 14
Virtual screening of acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies Hitesh KumarAshok Kumar DatusaliaGopal L. Khatik Original Research 17 February 2024 Article: 13
Cytokines inhibitory mechanism of Prunus domestica L. (Plum) peptides as potential immunomodulators against systemic lupus erythematosus: an in-silico screening Anshika GuptaTanya JamalRamakrishnan Parthasarathi Original Research 14 February 2024 Article: 12
Identification of the potential phytocompounds from Endostemon viscosus against GAPDH : a computational approach Kavi Malar SurendranSaradha MaranThandeeswaran Murugesan Original Research 08 February 2024 Article: 11
In silico exploration of hypothetical proteins in Neisseria gonorrhoeae for identification of therapeutic targets Gunjan LakhanpalHarshita TiwariDeepak Kumar Original Research 05 February 2024 Article: 10
Investigation of alpha amylase inhibitors from Bidens pilosa L. by in silico and in vitro studies Akshay GalagaliVishal S. PatilSubarna Roy Original Research 05 February 2024 Article: 9
Inhibition of Uridine 5′-diphospho-glucuronosyltransferases A10 and B7 by vitamins: insights from in silico and in vitro studies Sonal PandeChirag A. PatelSandip Dholakia Original Research 08 January 2024 Article: 8
In silico analysis of virulence factors of Streptococcus uberis for a chimeric vaccine design Çiğdem Yılmaz Çolak Original Research Open access 06 January 2024 Article: 7
Elucidating the role of phytocompounds from Brassica oleracea var. italic (Broccoli) on hyperthyroidism: an in-silico approach Derina J. Pearlin DanielShruthi ShanmugasundaramSelvaraj Kunjiappan Original Research 04 January 2024 Article: 6
Potentiality of bioactive compounds as inhibitor of M protein and F protein function of human respiratory syncytial virus Debanjan MitraManish PaulPradeep K. Das Mohapatra Original Research 24 December 2023 Article: 5
Predicting Plasmodium falciparum kinase inhibitors from antimalarial medicinal herbs using computational modeling approach Temitope Isaac AdelusiTaiwo Ooreoluwa OjoElijah Kolawole Oladipo Original Research 19 December 2023 Article: 4
Unraveling the therapeutic potential of Senna singueana phytochemicals to attenuate pancreatic cancer using protein–protein interactions, molecular docking, and MD simulation Acharya BalkrishnaDarshita SharmaAnurag Dabas Original Research 13 December 2023 Article: 3
Exploring the viral protease inhibitor space driven by consensus scoring-based virtual screening Mamona MushtaqSehrish NazZaheer Ul-Haq Original Research 02 December 2023 Article: 2
Design and study of bioisosteric analogues of the drug Molnupiravir as potential therapeutics against SARS-COV-2: an in silico approach Donia GhediraAbderrazak Aziz El HarranHouyem Abderrazak Original Research 02 December 2023 Article: 1
