Works in Journal of Biomolecular Structure & Dynamics, 2022, Vol 40, Issue 20

Results: 67

Emetine, a potent alkaloid for the treatment of SARS-CoV-2 targeting papain-like protease and non-structural proteins: pharmacokinetics, molecular docking and dynamic studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10122, doi. 10.1080/07391102.2021.1946715

By:

Snoussi, Mejdi;
Redissi, Alaeddine;
Mosbah, Amor;
De Feo, Vincenzo;
Adnan, Mohd;
Aouadi, Kaïss;
Alreshidi, Mousa;
Patel, Mitesh;
Kadri, Adel;
Noumi, Emira

Publication type:

Article

In vitro and in silico analysis of Thymus serpyllum essential oil as bioactivity enhancer of antibacterial and antifungal agents.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10383, doi. 10.1080/07391102.2021.1943530

By:

Salaria, Deeksha;
Rolta, Rajan;
Patel, Chirag N.;
Dev, Kamal;
Sourirajan, Anuradha;
Kumar, Vikas

Publication type:

Article

Catechin isolated from faba beans (Vicia faba L.): insights from oxidative stress and hypoglycemic effect in yeast cells through confocal microscopy, flow cytometry, and in silico strategy.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10470, doi. 10.1080/07391102.2021.1945953

By:

Choudhary, Dhiraj Kumar;
Chaturvedi, Navaneet;
Singh, Amit;
Mishra, Abha

Publication type:

Article

In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10437, doi. 10.1080/07391102.2021.1944909

By:

Rudrapal, Mithun;
Issahaku, Abdul Rashid;
Agoni, Clement;
Bendale, Atul R.;
Nagar, Akhil;
Soliman, Mahmoud E. S.;
Lokwani, Deepak

Publication type:

Article

Discovery of novel ALK2 inhibitors of pyrazolo-pyrimidines: A computational study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10422, doi. 10.1080/07391102.2021.1944320

By:

Asati, Vivek;
Bharti, Sanjay K.;
Das, Ratnesh;
Kashaw, Varsha;
Kashaw, Sushil Kumar

Publication type:

Article

Comparative analysis of SARS-CoV-2 envelope viroporin mutations from COVID-19 deceased and surviving patients revealed implications on its ion-channel activities and correlation with patient mortality.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10454, doi. 10.1080/07391102.2021.1944319

By:

Rizwan, Tayyeba;
Kothidar, Akansha;
Meghwani, Himanshu;
Sharma, Vaibhav;
Shobhawat, Rahul;
Saini, Rajpal;
Vaishnav, Hemendra Kumar;
Singh, Vikramaditya;
Pratap, Mukut;
Sihag, Hitaishi;
Kumar, Shakti;
Dey, Joy Kumar;
Dey, Sanjay Kumar

Publication type:

Article

Finding potential inhibitors against RNA-dependent RNA polymerase (RdRp) of bovine ephemeral fever virus (BEFV): an in-silico study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10403, doi. 10.1080/07391102.2021.1946714

By:

Pyasi, Shruti;
Jonniya, Nisha Amarnath;
Sk, Md Fulbabu;
Nayak, Debasis;
Kar, Parimal

Publication type:

Article

Structure-activity relationship of antioxidant prenylated (iso)flavonoid-type compounds: quantum chemistry and molecular docking studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10373, doi. 10.1080/07391102.2021.1943529

By:

Boulebd, Houssem

Publication type:

Article

pH and non-covalent ligand binding modulate Zika virus NS2B/NS3 protease binding site residues: Discoveries from MD and constant pH MD simulations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10359, doi. 10.1080/07391102.2021.1943528

By:

Santos, Lucianna H.;
Caffarena, Ernesto R.;
Ferreira, Rafaela S.

Publication type:

Article

Synthesis, antioxidant, in silico and computational investigation of 2,5-dihydroxyacetophenone derived chloro-substituted hydroxychalcones, hydroxyflavanones and hydroxyflavindogenides.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10265, doi. 10.1080/07391102.2021.1943527

By:

Siddiqa, Aysha;
Tajammal, Affifa;
Irfan, Ahmad;
Munawar, Munawar Ali;
Azam, Muhammad;
Basra, Muhammad Asim Raza

Publication type:

Article

Structure-based virtual screening, molecular dynamics simulation and in vitro evaluation to identify inhibitors against NAMPT.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10332, doi. 10.1080/07391102.2021.1943526

By:

Panwar, Shruti;
Kumari, Anita;
Kumar, Hitesh;
Tiwari, Anoop Kumar;
Tripathi, Prabhanshu;
Asthana, Shailendra

Publication type:

Article

Comprehensive profiling of aroma imparting biomolecules in foliar extract of Hibiscus fragrans Roxburgh: a metabologenesis perspective.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10345, doi. 10.1080/07391102.2021.1943525

By:

Chakraborty, Sourav;
Majumder, Soumya;
Ghosh, Arindam;
Bhattacharya, Malay

Publication type:

Article

Identification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10319, doi. 10.1080/07391102.2021.1942217

By:

Khan, Asifa;
Mohammad, Taj;
Shamsi, Anas;
Hussain, Afzal;
Alajmi, Mohamed F.;
Husain, Syed Akhtar;
Iqbal, Mohammad Askandar;
Hassan, Md. Imtaiyaz

Publication type:

Article

The molecular dynamics of possible inhibitors for SARS-CoV-2.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10023, doi. 10.1080/07391102.2021.1942215

By:

Irani, Amir H.;
Steyn-Ross, D. A.;
Steyn-Ross, Moira L.;
Voss, Logan;
Sleigh, Jamie

Publication type:

Article

The structural features of poly(dG-dC).poly(dG-dC) at complexation with some porphyrins.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10313, doi. 10.1080/07391102.2021.1942216

By:

Ananyan, Gayane V.;
Karapetyan, Nelli H.;
Dalyan, Yeva B.

Publication type:

Article

Structure and dynamics of major histocompatibility class Ib molecule H2-M3 complexed with mitochondrial-derived peptides.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10300, doi. 10.1080/07391102.2021.1942214

By:

Strand, Arne;
Shen, San-Tai;
Tomchick, Diana R.;
Wang, Junmei;
Wang, Chyung-Ru;
Deisenhofer, Johann

Publication type:

Article

Molecular dynamics simulations provide structural insight into binding of cyclic dinucleotides to human STING protein.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10250, doi. 10.1080/07391102.2021.1942213

By:

Aliakbar Tehrani, Zahra;
Rulíšek, Lubomír;
Černý, Jiří

Publication type:

Article

Carbazole-based semicarbazones and hydrazones as multifunctional anti-Alzheimer agents.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10278, doi. 10.1080/07391102.2021.1942212

By:

Patel, Kishan B.;
Patel, Dushyant V.;
Patel, Nirav R.;
Kanhed, Ashish M.;
Teli, Divya M.;
Gandhi, Bhumi;
Shah, Bhavik S.;
Chaudhary, Bharat N.;
Prajapati, Navnit K.;
Patel, Kirti V.;
Yadav, Mange Ram

Publication type:

Article

New putative therapeutic targets against Serratia marcescens using reverse vaccinology and subtractive genomics.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10106, doi. 10.1080/07391102.2021.1942211

By:

Prado, Ligia Carolina da Silva;
Giacchetto Felice, Andrei;
Rodrigues, Thaís Cristina Vilela;
Tiwari, Sandeep;
Andrade, Bruno Silva;
Kato, Rodrigo Bentes;
Oliveira, Carlo José Freire;
Silva, Marcos Vinicius;
Barh, Debmalya;
Azevedo, Vasco Ariston de Carvalho;
Jaiswal, Arun Kumar;
Soares, Siomar de Castro

Publication type:

Article

Study of potentiality of dexamethasone and its derivatives against Covid-19.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10239, doi. 10.1080/07391102.2021.1942210

By:

Mitra, Debanjan;
Paul, Manish;
Thatoi, Hrudayanath;
Mohapatra, Pradeep K. Das

Publication type:

Article

In-silico evaluations of the isolated phytosterols from polygonum hydropiper L against BACE1 and MAO drug targets.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10230, doi. 10.1080/07391102.2021.1940286

By:

Ayaz, Muhammad;
Wadood, Abdul;
Sadiq, Abdul;
Ullah, Farhat;
Anichkina, Olga;
Ghufran, Mehreen

Publication type:

Article

Molecular dynamic and in vitro evaluation of chitosan/tripolyphosphate nanoparticles as an insulin delivery system at two different pH values.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10153, doi. 10.1080/07391102.2021.1940280

By:

Nejabat, Mojgan;
Kalani, Mohammad Reza;
Nejabat, Masoud;
Hadizadeh, Farzin

Publication type:

Article

Curcumin arrests G-quadruplex in the nuclear hyper-sensitive III1 element of c-MYC oncogene leading to apoptosis in metastatic breast cancer cells.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10203, doi. 10.1080/07391102.2021.1940284

By:

Roy, Ananya;
Chatterjee, Oishika;
Banerjee, Nilanjan;
Roychowdhury, Tanaya;
Dhar, Gopa;
Mukherjee, Gopeswar;
Chatterjee, Subhrangsu

Publication type:

Article

Inhibitory activity of marine sponge metabolites on SARS-CoV-2 RNA dependent polymerase: virtual screening and molecular dynamics simulation.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10191, doi. 10.1080/07391102.2021.1940283

By:

Ali, Hani S. H. Mohammed;
Altayb, Hisham N.;
Firoz, Ahmad;
Bayoumi, Ahmed Atef Mohamed;
El Omri, Abdelfatteh;
Chaieb, Kamel

Publication type:

Article

Structural basis for the binding of a selective inverse agonist AF64394 with the human G-protein coupled receptor 3 (GPR3).

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10181, doi. 10.1080/07391102.2021.1940282

By:

Bharathi;
Roy, Kuldeep K.

Publication type:

Article

Computational study of novel inhibitory molecule, 1-(4-((2S,3S)-3-amino-2-hydroxy-4-phenylbutyl)piperazin-1-yl)-3-phenylurea, with high potential to competitively block ATP binding to the RNA dependent RNA polymerase of SARS-CoV-2 virus.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10162, doi. 10.1080/07391102.2021.1940281

By:

Sharma, Prem Prakash;
Kumar, Sumit;
Srivastava, Sukrit;
Srivastava, Mitul;
Jee, Babban;
Gorobets, Nikolay Yu.;
Kumar, Dhruv;
Kumar, Mukesh;
Asthana, Shailendra;
Zhang, Peng;
Poonam;
Zoltner, Martin;
Rathi, Brijesh

Publication type:

Article

Azoles containing naphthalene with activity against Gram-positive bacteria: in vitro studies and in silico predictions for flavohemoglobin inhibition.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10220, doi. 10.1080/07391102.2021.1940285

By:

Sari, Suat;
Sabuncuoğlu, Suna;
Koçak Aslan, Ebru;
Avci, Ahmet;
Kart, Didem;
Özdemir, Zeynep;
Acar, M. Fahir;
Sayoğlu, Burcu;
Alagöz, M. Abdullah;
Karakurt, Arzu;
Dalkara, Sevim

Publication type:

Article

Comparative genomics of Bordetella pertussis and prediction of new vaccines and drug targets.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10136, doi. 10.1080/07391102.2021.1940279

By:

Felice, Andrei G.;
Santos, Leonardo N. Q.;
Kolossowski, Ian;
Zen, Felipe L.;
Alves, Leandro G.;
Rodrigues, Thaís C. V.;
Prado, Ligia C. S.;
Jaiswal, Arun K.;
Tiwari, Sandeep;
Miranda, Fábio M.;
Ramos, Rommel T. J.;
Azevedo, Vasco;
Oliveira, Carlo J. F.;
Benevides, Leandro J.;
Soares, Siomar C.

Publication type:

Article

Investigations on the binding specificity of β-galactoside analogues with human galectin-1 using molecular dynamics simulations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10094, doi. 10.1080/07391102.2021.1939788

By:

Jino Blessy, J.;
Siva Shanmugam, N. R.;
Veluraja, K.;
Michael Gromiha, M.

Publication type:

Article

Inhibition effect of thymoquinone and lycopene compounds on glutathione reductase enzyme activity purified from human erythrocytes.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10086, doi. 10.1080/07391102.2021.1939787

By:

Ciftci, Eser;
Turkoglu, Vedat;
Bas, Zehra

Publication type:

Article

Modeling structural interconversion in Alzheimers' amyloid beta peptide with classical and intrinsically disordered protein force fields.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10005, doi. 10.1080/07391102.2021.1939163

By:

Wu, Kingsley Y.;
Doan, David;
Medrano, Marco;
Chang, Chia-en A.

Publication type:

Article

Structural and functional role of invariant water molecules in matrix metalloproteinases: a data-mining approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10074, doi. 10.1080/07391102.2021.1938683

By:

Kumar, Hemant;
Mandal, Suraj Kumar;
Gogoi, Prerana;
Kanaujia, Shankar Prasad

Publication type:

Article

In silico analysis of glycosylation pattern in 5th-6th repeat sequence of reelin glycoprotein.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10065, doi. 10.1080/07391102.2021.1938682

By:

Demir, Ramiz;
Deveci, Remziye

Publication type:

Article

Periplaneta americana L. a potential source of traditional medicine: chemometric analysis, in vitro and in silico study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9931, doi. 10.1080/07391102.2021.1938681

By:

Behera, Suchismeeta;
Behera, Amulyaratna;
Mekap, Suman Kumar;
Behera, Chinmaya Chidananda;
Kadam, Atul;
Mohanty, Prafulla K.

Publication type:

Article

Elucidation of the inhibitory activity of plant-derived SARS-CoV inhibitors and their potential as SARS-CoV-2 inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9992, doi. 10.1080/07391102.2021.1938234

By:

Bello, Martiniano;
Hasan, Md. Kamrul

Publication type:

Article

Synthesis, biological evaluation and molecular dynamics studies of oxadiazine derivatives as potential anti-hepatotoxic agents.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9974, doi. 10.1080/07391102.2021.1938233

By:

Akbar, Saleem;
Das, Subham;
Iqubal, Ashif;
Ahmed, Bahar

Publication type:

Article

Absorption of daunorubicin and etoposide drugs by hydroxylated and carboxylated carbon nanotube for drug delivery: theoretical and experimental studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10057, doi. 10.1080/07391102.2021.1938232

By:

Eskandari, Sara;
Barzegar, Abolfazl;
Mahnam, Karim

Publication type:

Article

Experimental, and theoretical investigations on the structure and vibrational spectral analysis of oxalate complex of nicotinamide and computational scrutiny against prostate cancer.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9962, doi. 10.1080/07391102.2021.1938231

By:

E., Arockia Jeya Yasmi Prabha;
R., Sangeetha;
P., Sangavi;
K., Langeswaran;
S., Athimoolam

Publication type:

Article

The novel tetrahydropyrimidine derivative as inhibitor of SARS CoV-2: synthesis, modeling and molecular docking analysis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10045, doi. 10.1080/07391102.2021.1938230

By:

Karagoz Genç, Zuhal;
Genç, Murat;
Çoşut, Bünyemin;
Turgut, Mehmet

Publication type:

Article

In silico screening of small molecule modulators and their binding studies against human sirtuin-6 protein.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 10033, doi. 10.1080/07391102.2021.1938229

By:

Jos, Sneha;
Aouti, Snehal;
Unni, Sruthi;
Haridass, Vishnupriya;
Gogoi, Hemanga;
Deshmukh, Prashant;
Padmanabhan, Balasundaram;
Padavattan, Sivaraman

Publication type:

Article

Computational, chemical profiling and biochemical evaluation of antidiabetic potential of Parkia biglobosa stem bark extract in type 2 model of rats.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9948, doi. 10.1080/07391102.2021.1938228

By:

Oyedemi, Sunday O.;
Eze, Kingsley;
Aiyegoro, Olayinka A.;
Ibeh, Raymond C.;
Ikechukwu, Gavin C.;
Swain, Shasank S.;
Ejiofor, Emmanuel;
Oyedemi, Blessing O.

Publication type:

Article

Integrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9897, doi. 10.1080/07391102.2021.1937319

By:

Kumawat, Amit;
Namsani, Sadanandam;
Pramanik, Debabrata;
Roy, Sudip;
Singh, Jayant K.

Publication type:

Article

Imaging of prostate cancer: optimizing affinity to prostate specific membrane antigen by spacer modifications in a tumor spheroid model.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9909, doi. 10.1080/07391102.2021.1936642

By:

Krishnan, Mena Asha;
Pandit, Amit;
Sharma, Rajesh;
Chelvam, Venkatesh

Publication type:

Article

Screening of potential bio-molecules from Moringa olifera against SARS-CoV-2 main protease using computational approaches.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9885, doi. 10.1080/07391102.2021.1936183

By:

Mathpal, Shalini;
Sharma, Priyanka;
Joshi, Tushar;
Joshi, Tanuja;
Pande, Veena;
Chandra, Subhash

Publication type:

Article

Effect of the main constituents of Pistacia lentiscus leaves against the DPPH radical and xanthine oxidase: experimental and theoretical study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9870, doi. 10.1080/07391102.2021.1936182

By:

Boucheffa, Saliha;
Sobhi, Widad;
Attoui, Ayoub;
Selli, Serkan;
Kelebek, Hasim;
Semmeq, Abderrahmane;
Benguerba, Yacine

Publication type:

Article

Hydrophobic quercetin encapsulated hemoglobin nanoparticles: formulation and spectroscopic characterization.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9860, doi. 10.1080/07391102.2021.1936181

By:

Majumder, Debashis;
Roychoudhry, Shaon;
Kundu, Somashree;
Dey, Subrata Kumar;
Saha, Chabita

Publication type:

Article

Electronic and structural study of T315I mutated form in DFG-out conformation of BCR-ABL inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9774, doi. 10.1080/07391102.2021.1935320

By:

Pereira, Washington A.;
Nascimento, Érica C. M.;
Martins, João B. L.

Publication type:

Article

Identification of potential inhibitors for LLM of Staphylococcus aureus: structure-based pharmacophore modeling, molecular dynamics, and binding free energy studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9833, doi. 10.1080/07391102.2021.1936179

By:

Kumari, Reena;
Dalal, Vikram

Publication type:

Article

Structure-based pharmacophore modeling, virtual screening and simulation studies for the identification of potent anticancerous phytochemical lead targeting cyclin-dependent kinase 2.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9815, doi. 10.1080/07391102.2021.1936178

By:

Sharma, Mala;
Sharma, Neha;
Muddassir, Mohd;
Rahman, Qazi Inamur;
Dwivedi, U. N.;
Akhtar, Salman

Publication type:

Article

Combretum lanceolatum extract reverses anxiety and seizure behavior in adult zebrafish through GABAergic neurotransmission: an in vivo and in silico study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9801, doi. 10.1080/07391102.2021.1935322

By:

da Silva, Antonio Wlisses;
Ferreira, Maria Kueirislene A.;
Pereira, Lucas Ramos;
Rebouças, Emanuela L.;
Coutinho, Marnielle Rodrigues;
Dos, Joyce;
Lima, Reis;
Guedes, Maria Izabel Florindo;
Bandeira, Paulo N.;
Magalhães, Francisco Ernani A.;
Menezes, Jane Eire S. A. de;
Marinho, Marcia Machado;
Teixeira, Alexandre Magno Rodrigues;
Salles Trevisan, Maria Teresa;
dos Santos, Hélcio S.;
Marinho, Emmanuel Silva

Publication type:

Article