Structure based virtual screening of natural product molecules as glycosidase inhibitors N. S. Hari Narayana MoorthyNatércia F. BrásPedro A. Fernandes Original Research 16 October 2021 Article: 56
Molecular modeling of the interaction of ligands with ACE2–SARS-CoV-2 spike protein complex Meden F. Isaac-Lam Original Research 07 October 2021 Article: 55
Computational identification of 2,4-disubstituted amino-pyrimidines as L858R/T790M-EGFR double mutant inhibitors using pharmacophore mapping, molecular docking, binding free energy calculation, DFT study and molecular dynamic simulation Rahul PawaraIqrar AhmadHarun Patel Original Research 06 October 2021 Article: 54
Multifaceted targeting strategies in cancer against the human notch 3 protein: a computational study S. Saranyadevi Original Research 29 September 2021 Article: 53
Delineating the potential targets of thymoquinone in ESKAPE pathogens using a computational approach A. S. Smiline GirijaS. GnanendraJ. Vijayashree Priyadharsini Original Research 17 September 2021 Article: 52
Erythrina variegata L. bark: an untapped bioactive source harbouring therapeutic properties for the treatment of Alzheimer’s disease Vishal S. PatilHimani MeenaDarasaguppe R. Harish Original Research 26 August 2021 Article: 51
Identification of α-amylase inhibitors from flavonoid fraction of Feronia elephantum and its integration with in-silico studies Saikiran KulkarniPrarambh DwivediB. M. Patil Original Research 10 August 2021 Article: 50
Identification of lead compounds from large natural product library targeting 3C-like protease of SARS-CoV-2 using E-pharmacophore modelling, QSAR and molecular dynamics simulation Olusola Olalekan ElekofehintiOpeyemi IwaloyeCourage D. Famusiwa Original Research 07 August 2021 Article: 49
Structural analysis and prediction of potent bioactive molecule for eNOS protein through molecular docking Pallavi S. KantheBheemshetty S. PatilPrachi P. Parvatikar Original Research 05 August 2021 Article: 48
Newly designed compounds from scaffolds of known actives as inhibitors of survivin: computational analysis from the perspective of fragment-based drug design Olusola Olalekan ElekofehintiOpeyemi IwaloyeIbukun Mary Folorunso Original Research 28 July 2021 Article: 47
In-silico study of peptide-protein interaction of antimicrobial peptides potentially targeting SARS and SARS-CoV-2 nucleocapsid protein Ritu BansalSanika MohagaonkarBhawna Rathi Original Research 27 July 2021 Article: 46
In silico studies of Potency and safety assessment of selected trial drugs for the treatment of COVID-19 Peter Ifeoluwa AdegbolaOlumide Samuel FadahunsiBanjo Semire Original Research 22 July 2021 Article: 45
Computational assessment of select antiviral phytochemicals as potential SARS-Cov-2 main protease inhibitors: molecular dynamics guided ensemble docking and extended molecular dynamics Sanjay SawantRajesh PatilSuresh Jagtap Original Research 19 July 2021 Article: 44
Identification, ADMET evaluation and molecular docking analysis of Phytosterols from Banaba (Lagerstroemia speciosa (L.)Pers) seed extract against breast cancer Liju RajuRaju LipinRajkumar Eswaran Original Research 19 July 2021 Article: 43
In silico DFT study, molecular docking, and ADMET predictions of cytidine analogs with antimicrobial and anticancer properties Kazi M. RanaJannatul MaowaSarkar M. A. Kawsar Original Research 06 July 2021 Article: 42
In silico analysis of echinocandins binding to the main proteases of coronaviruses PEDV (3CLpro) and SARS-CoV-2 (Mpro) Gérard VergotenChristian Bailly Original Research 01 July 2021 Article: 41
Prediction and identification of T cell epitopes of COVID-19 with balanced cytokine response for the development of peptide based vaccines MedhaParul BhattSadhna Sharma Original Research 28 June 2021 Article: 40
Exploring the inhibitory potentials of Momordica charantia bioactive compounds against Keap1-Kelch protein using computational approaches Temitope Isaac AdelusiMisbaudeen Abdul-HammedOladipo Elijah Kolawole Original Research 25 June 2021 Article: 39
Structure based design, stability study and synthesis of the dinitrophenylhydrazone derivative of the oxidation product of lanosterol as a potential P. falciparum transketolase inhibitor and in-vivo antimalarial study Olatomide A. FadareNusrat O. OmisoreCraig A. Obafemi Original Research 18 June 2021 Article: 38
A property-response perspective on modern toxicity assessment and drug toxicity index (DTI) Vaibhav A. DixitPragati Singh Commentary 15 May 2021 Article: 37
In silico design of a multi-epitope peptide construct as a potential vaccine candidate for Influenza A based on neuraminidase protein Mandana BehbahaniMohammad MoradiHassan Mohabatkar Original Research 11 May 2021 Article: 36
In silico and in vitro screening of licensed antimalarial drugs for repurposing as inhibitors of hepatitis E virus Borris Rosnay Tietcheu GalaniVincent Brice Ayissi OwonaPaul Fewou Moundipa Original Research 04 May 2021 Article: 35
ADME properties, bioactivity and molecular docking studies of 4-amino-chalcone derivatives: new analogues for the treatment of Alzheimer, glaucoma and epileptic diseases Meliha Burcu GürdereYakup BudakMustafa Ceylan Original Research 03 May 2021 Article: 34
Molecular docking studies, in-silico ADMET predictions and synthesis of novel PEGA-nucleosides as antimicrobial agents targeting class B1 metallo-β-lactamases Jesica A. MendozaRichard Y. PinedaAhmed M. Awad Original Research 16 April 2021 Article: 33
In silico analysis of the antidiabetic terpenoid acankoreagenin binding to PPARγ Gérard VergotenChristian Bailly Original Research 15 April 2021 Article: 32
Comparative performance of extreme learning machine and Hammerstein–Weiner models for modelling the intestinal hyper-motility and secretory inhibitory effects of methanolic leaf extract of Combretumhypopilinum Diels (Combretaceae) Mubarak Hussaini AhmadA. G. UsmanS. I. Abba Original Research 12 April 2021 Article: 31
Identification of PTP1B regulators from Cymbopogon citratus and its enrichment analysis for diabetes mellitus Prarambh S. R. DwivediPukar KhanalB. M. Patil Original Research 11 April 2021 Article: 30
Clinical pharmacokinetic study of latrepirdine via in silico sublingual administration Joana SantosLuísa LobatoNuno Vale Short Report 05 April 2021 Article: 29
In silico local QSAR modeling of bioconcentration factor of organophosphate pesticides Purusottam BanjareBalaji MatorePartha Pratim Roy Original Research 04 April 2021 Article: 28
Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post‐translational modification: a multiple target approach Rajveer SinghAnupam GautamDipanjan Ghosh Original Research 04 April 2021 Article: 27
In search of drugs to alleviate suppression of the host's innate immune responses against SARS-CoV-2 using a molecular modeling approach Shuvasish ChoudhuryDebojyoti MoulickMuhammed Khairujjaman Mazumder Original Research 04 April 2021 Article: 26
Exploring the antidiabetic potential of compounds isolated from Anacardium occidentale using computational aproach: ligand-based virtual screening Victor Okoliko UkwenyaSunday Aderemi AdelakunOlusola Olalekan Elekofehinti Original Research 03 April 2021 Article: 25
Topoisomerase II as a target for repurposed antibiotics in Candida albicans: an in silico study Ashwini Khanderao JadhavSankunny Mohan Karuppayil Commentary 26 March 2021 Article: 24
Optimizing Bedaquiline for cardiotoxicity by structure based virtual screening, DFT analysis and molecular dynamic simulation studies to identify selective MDR-TB inhibitors Iqrar AhmadHarsha JadhavHarun Patel Original Research 23 March 2021 Article: 23
Identification of immucillin analogue natural compounds to inhibit Helicobacter pylori MTAN through high throughput virtual screening and molecular dynamics simulation Divya S. RajChidhambara Priya Dharshini KottaisamyUmamaheswari Sankaran Original Research 11 March 2021 Article: 22
Vaccinomics approach for scheming potential epitope-based peptide vaccine by targeting l-protein of Marburg virus Tahmina PervinArafat Rahman Oany Original Research 06 March 2021 Article: 21
Atezolizumab and granzyme B as immunotoxin against PD-L1 antigen; an insilico study Fateme SefidZahra PayandehMahnam Alaei Ardakani Original Research 15 February 2021 Article: 20
In silico analysis of STX2a-PE15-P4A8 chimeric protein as a novel immunotoxin for cancer therapy Maryam KeshtvarzJafar SalimianEhsan Rezaie Original Research 10 February 2021 Article: 19
Characterizing binding intensity and energetic features of histone deacetylase inhibitor pracinostat towards class I HDAC isozymes through futuristic drug designing strategy Shabir Ahmad Ganai Original Research 09 February 2021 Article: 18
Computational insight into the protective mechanism of Allium iranicum Wendelbo. Alliaceae in a mouse model of Staphylococcosis: focus on dietary phytocannabinoid trans-caryophyllene Layth Jasim MohammedKhosrow ChehriNasser Karimi Original Research 07 February 2021 Article: 17
An in silico approach to study the interaction of BHA with selected steroid hormone receptors and investigating it’s agonistic and antagonistic properties Subin BalachandranR. N. Binitha Original Research 28 January 2021 Article: 16
Molecular characterization and epitope-based vaccine predictions for ompA gene associated with biofilm formation in multidrug-resistant strains of A.baumannii Deepthi SogasuA. S. Smiline GirijaJ. Vijayashree Priyadharsini Original Research 24 January 2021 Article: 15
BACE1 and cholinesterase inhibitory activities of compounds from Cajanus cajan and Citrus reticulata: an in silico study Kayode Ezekiel AdewoleAhmed Adebayo Ishola Original Research 23 January 2021 Article: 14
In vitro cholinesterase inhibitory action of Cannabis sativa L. Cannabaceae and in silico study of its selected phytocompounds Isaac KarimiNamdar YousofvandBaydaa Abed Hussein Original Research 21 January 2021 Article: 13
Release characteristics of gliclazide in a matrix system Mehmet Melih TatlisozEsra DemirturkCetin Canpolat Original Research 11 January 2021 Article: 12
In silico study of garlic (Allium sativum L.)-derived compounds molecular interactions with α-glucosidase Morteza SadeghiMohammad MoradiBehrooz Johari Original Research 07 January 2021 Article: 11
Evaluation of certain medicinal plants compounds as new potential inhibitors of novel corona virus (COVID-19) using molecular docking analysis Ayat Ahmed AlrasheidMazin Yousif BabikerTalal Ahmed Awad Original Research 06 January 2021 Article: 10
In silico investigation of saponins and tannins as potential inhibitors of SARS-CoV-2 main protease (Mpro) Victoria Adeola FaladeTemitope Isaac AdelusiSaheed Alabi Agboluaje Original Research 06 January 2021 Article: 9
Designing a conserved peptide-based subunit vaccine against SARS-CoV-2 using immunoinformatics approach Elijah Kolawole OladipoAyodeji Folorunsho AjayiJulius Kola Oloke Original Research 06 January 2021 Article: 8
Comparative structural analysis of bifunctional methylenetetrahydrofolate dehydrogenase/methenyltetrahydrofolate cyclohydrolase from Bordetella pertussis and Bordetella parapertussis: a drug target against pertussis Hari Om SharnDev Bukhsh SinghSatendra Singh Original Research 05 January 2021 Article: 7
