A mechanistic assessment of the nature of pharmacodynamic drug-drug interaction in vivo and in vitro Kuteesa R. BisasoJackson K. MukonzoEne I. Ette Original Research 27 October 2023 Article: 31
Design of novel anti-quorum sensing peptides targeting LuxO to combat Vibrio cholerae pathogenesis Janaranjani MurugesanShoufia Jabeen MubarakHemamalini Vedagiri Short Report 27 October 2023 Article: 30
A network pharmacology approach to explore pharmacological mechanisms of Asparagus racemosus for ameliorative effect in epilepsy and comorbid progressive memory dysfunction Baldeep KaurSandeep KumarRajesh Kumar Goel Original Research 27 October 2023 Article: 29
Peptidomimetics for CVD screened via TRADD-TRAF2 complex interface assessments A ManikandanS JeevithaLaharika Vusa Original Research 27 October 2023 Article: 28
Drug repurposing by in silico prediction of cyclizine derivatives as antihyperlipemic agents M. S. AfanamolA. Deepika DineshArun Rasheed Original Research 25 October 2023 Article: 27
Insilico design of an allosteric modulator targeting the protein–protein interaction site of 3 Phosphoinositide dependent Kinase-1: design, synthesis and biological activity Vennila Kailasam NatesanSelvakumar BalaramanElango KuppannaGounder Pitchaimuthu Original Research 25 September 2023 Article: 26
In-vitro antibacterial, antioxidant and anti-inflammatory and In-silico ADMET, molecular docking study on Hardwickia binata phytocompunds with potential inhibitor of skin cancer protein Peraman ManimegalaiKuppusamy SelvamSengottayan SenthilNathan Original Research 23 September 2023 Article: 25
Network analysis and molecular docking studies of quercetin as a potential treatment for prostate cancer Frank KalungiAnthony NsubugaGodwin Anywar Original Research 19 September 2023 Article: 24
Network pharmacology reveals the potential of Dolastatin 16 as a diabetic wound healing agent Dewi LuthfianaDidik Huswo Utomo Original Research 15 September 2023 Article: 23
RND pump inhibition: in-silico and in-vitro study by Eugenol on clinical strain of E. coli and P. aeruginosa Elham Etesami AshtianiZohreh Gholizadeh SiahmazgiBahram Mohammad Soltani Original Research 14 August 2023 Article: 22
Target validation and structure-based virtual screening to Discover potential lead molecules against the oncogenic NSD1 histone methyltransferase Zahid Rafiq BhatAnuj GahlawatKulbhushan Tikoo Original Research 11 August 2023 Article: 21
In-silico identification of small molecule benzofuran-1,2,3-triazole hybrids as potential inhibitors targeting EGFR in lung cancer via ligand-based pharmacophore modeling and molecular docking studies Sunil KumarIqra AliDeepak Kumar Original Research 09 August 2023 Article: 20
In silico studies on the phytochemical components of Lagenaria siceraria targeting aromatase receptors against breast cancer Saptarshi SamajdarPrasenjit Mondal Original Research 29 July 2023 Article: 19
Development of conserved multi-epitopes based hybrid vaccine against SARS-CoV-2 variants: an immunoinformatic approach Allah Rakha YaseenMuhammad SulemanDaulat Munaza Khan Original Research 27 July 2023 Article: 18
In-silico mining to glean SNPs of pharmaco-clinical importance: an investigation with reference to the Indian populated SNPs Anamika YadavShivani SrivastavaPramod Katara Original Research 19 July 2023 Article: 17
In silico analysis of sporozoite surface antigen 1 of Theileria annulata (TaSPAG1) for multi-epitope vaccine design against theileriosis Mojtaba Azimi-ResketiMehdi AkbariDariush Sargazi Original Research 19 July 2023 Article: 16
Molecular docking appraisal of Dysphania ambrosioides phytochemicals as potential inhibitor of a key triple-negative breast cancer driver gene Lateef O. AnifowoseOluwatomiwa K. PaimoMohamed A. Ghazy Original Research 14 June 2023 Article: 15
Molecular docking and dynamics simulation approach of Camellia sinensis leaf extract derived compounds as potential cholinesterase inhibitors Md. Eram HosenMd. Sojiur RahmanRashed Zaman Original Research 28 May 2023 Article: 14
Potential peptidyl arginine deiminase type 4 inhibitors from Morinda citrifolia: a structure-based drug design approach Debashis Roy ChowdhuryRajat GhoshSamhita Bhaumik Original Research 02 May 2023 Article: 13
Exploring the pharmacological aspects of natural phytochemicals against SARS-CoV-2 Nsp14 through an in silico approach Arkajit DeSomdatta BhattacharyaKuntal Pal Original Research 28 April 2023 Article: 12
In silico bioprospecting of receptors for Doderlin: an antimicrobial peptide isolated from Lactobacillus acidophilus Elias Jorge Muniz SeifMarcelo Yudi IcimotoPedro Ismael da Silva Junior Original Research 25 April 2023 Article: 11
An insight into the mechanisms of action of selected bioactive compounds against epigenetic targets of prostate cancer: implications on histones modifications Babangida Sanusi KatsayalGilead Ebiegberi ForcadosAliyu Muhammad Original Research 15 April 2023 Article: 10
Computational modeling of PET imaging agents for vesicular acetylcholine transporter (VAChT) protein binding affinity: application of 2D-QSAR modeling and molecular docking techniques Priyanka DeKunal Roy Original Research 04 April 2023 Article: 9
Target-specificity of different amyrin subunits in impeding HCV influx mechanism inside the human cells considering the quantum tunnel profiles and molecular strings of the CD81 receptor: a combined in silico and in vivo study Anika JabinMohammad Fahim UddinMaryam Jafary Original Research 29 March 2023 Article: 8
Evaluation of piperine analogs against prostate cancer targeting AKT1 kinase domain through network pharmacological analysis Nayana Prakash Original Research 28 March 2023 Article: 7
Computational design, molecular properties, ADME, and toxicological analysis of substituted 2,6-diarylidene cyclohexanone analogs as potent pyridoxal kinase inhibitors Fabian Audu UgbeGideon Adamu ShallangwaIbrahim Abdulkadir Original Research 23 March 2023 Article: 6
In silico design of a novel peptide-based vaccine against the ubiquitous apicomplexan Toxoplasma gondii using surface antigens Morteza ShamsSaeed HeydaryanHamid Irannejad Original Research 20 March 2023 Article: 5
In-vivo and in-silico studies revealed the molecular mechanisms of Colocasia esculenta phenolics as novel chemotherapy against benign prostatic hyperplasia via inhibition of 5α-reductase and α1-adrenoceptor Deusdedit TusubiraJonasi MunezeroPatrick Maduabuchi Aja Original Research 01 March 2023 Article: 4
Molecular docking/dynamics simulations, MEP analysis, bioisosteric replacement and ADME/T prediction for identification of dual targets inhibitors of Parkinson’s disease with novel scaffold Merzaka MettaiIsmail DaoudAhlem Belkadi Original Research 19 January 2023 Article: 3
Characterisation of a novel crustin isoform from mud crab, Scylla serrata (ForsskĂĄl, 1775) and its functional analysis in silico S. NeelimaM. V. AnjuRosamma Philip Original Research 28 December 2022 Article: 2
Structural insight and analysis of TLR4 interactions with IAXO-102, TAK-242 and SN-38: an in silico approach Janine S. Y. TamJinxin V. PeiJoanne M. Bowen Original Research 18 November 2022 Article: 1
Molecular docking-based virtual screening, molecular dynamic simulation, and 3-D QSAR modeling of some pyrazolopyrimidine analogs as potent anti-filarial agents Fabian Audu UgbeGideon Adamu ShallangwaIbrahim Abdulkadir Original Research 09 November 2022 Article: 21
Angiotensin converting enzyme inhibitors from medicinal plants: a molecular docking and dynamic simulation approach Olumide Samuel FadahunsiOlubukola Sinbad OlorunnisolaOluwabamise Emmanuel Elegbeleye Original Research 13 October 2022 Article: 20
Evaluation of wound healing effect of Mallotus philippensis (Lam.) Mull. Arg. by in silico multitargets directed for multiligand approach Kaumudee S. BodasChandrakant D. BagulVaibhav M. Shinde Original Research 02 October 2022 Article: 19
Pharmacophore based virtual screening of cholinesterase inhibitors: search of new potential drug candidates as antialzheimer agents Nisha LakraBalaji Wamanrao MatorePartha Pratim Roy Original Research 29 September 2022 Article: 18
Quercetin attenuates viral infections by interacting with target proteins and linked genes in chemicobiological models Md. Atiar RahmanFauzia Mahanaz ShorobiMd. Amjad Hossain Original Research 16 September 2022 Article: 17
Role of lupeol in chemosensitizing therapy-resistant prostate cancer cells by targeting MYC, β-catenin and c-FLIP: in silico and in vitro studies Santosh Kumar MauryaHoma FatmaHifzur R. Siddique Original Research 04 September 2022 Article: 16
Formulation and in-silico study of meclizine ointment as anti-eczema Wafa M. Al-MadhagiAbdulkarim K. Y. AlzomorMaria A. Mubarak Original Research 30 August 2022 Article: 15
Docking simulation and ADMET prediction based investigation on the phytochemical constituents of Noni (Morinda citrifolia) fruit as a potential anticancer drug Kaliraj ChandranDrose Ignatious ShaneThandavarayan Kathiresan Original Research 25 August 2022 Article: 14
Identification of potent and novel inhibitors against RAC1: a Rho family GTPase Geet MadhukarNaidu Subbarao Original Research 01 August 2022 Article: 13
Identification of vaccine candidate against Omicron variant of SARS-CoV-2 using immunoinformatic approaches AasimRuchika SharmaKalicharan Sharma Original Research 26 July 2022 Article: 12
Khaya grandifoliola active fraction as a source of therapeutic compounds for Alzheimer’s disease treatment: In silico validation of identified compounds Brice Ayissi OwonaFrederic N. NjayouPaul F. Moundipa Original Research 04 July 2022 Article: 11
Optimizing the Sunitinib for cardio-toxicity and thyro-toxicity by scaffold hopping approach Bhagyashri ChaudhariHarun PatelDeepali Bansode Original Research 02 July 2022 Article: 10
Investigation of the mechanism of Shen Qi Wan prescription in the treatment of T2DM via network pharmacology and molecular docking Piaopiao ZhaoXiaoxiao ZhangGuixia Liu Original Research 04 June 2022 Article: 9
Theoretical modeling and design of some pyrazolopyrimidine derivatives as Wolbachia inhibitors, targeting lymphatic filariasis and onchocerciasis Fabian Audu UgbeGideon Adamu ShallangwaIbrahim Abdulkadir Original Research 07 May 2022 Article: 8
Computational approaches for the design of novel dopamine D2 and serotonin 5-HT2A receptor dual antagonist towards schizophrenia Akash RathoreVivek AsatiSushil Kumar Kashaw Original Research 08 April 2022 Article: 7
Ofatumumab and Granzyme B as immunotoxin against CD20 antigen Fateme SefidArmina Alagheband BahramiMaryam Touhidinia Original Research 18 March 2022 Article: 6
Inhibitory effects of selected isoquinoline alkaloids against main protease (Mpro) of SARS-CoV-2, in silico study Morteza SadeghiMehran Miroliaei Original Research 14 March 2022 Article: 5
Repurposing of existing antibiotics for the treatment of diabetes mellitus Muhammad Shaiful AlamMd. Sohorab UddinS. M. Zahid Hosen Original Research 05 March 2022 Article: 4
Modelling and targeting mitochondrial protein tyrosine phosphatase 1: a computational approach Venkataraghavan RagunathanK. ChithraMeenambiga Setti Sudharsan Original Research 17 January 2022 Article: 3
