Works in Journal of Biomolecular Structure & Dynamics, 2022, Vol 40, Issue 17

Results: 36

Quantum mechanical, virtual screening, molecular docking, molecular dynamics, ADME and antimicrobial activity studies of some new indole-hydrazone derivatives as potent agents against E. faecalis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 8112, doi. 10.1080/07391102.2021.1981450

By:

Erol, Meryem;
Celik, Ismail;
Ince, Ufuk;
Fatullayev, Hanifa;
Uzunhisarcikli, Ebru;
Puskullu, Mustafa Orhan

Publication type:

Article

Molecular docking and pharmacophore models to probe binding hypothesis of inhibitors of hypoxia inducible factor-1.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7714, doi. 10.1080/07391102.2021.1914167

By:

Rehman, Zaira;
Jabeen, Ishrat;
Fahim, Ammad;
Bhatti, Attya;
John, Peter

Publication type:

Article

Using structural analysis to clarify the impact of single nucleotide variants in neurexin/neuroligin revealed in clinical genomic sequencing.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 8085, doi. 10.1080/07391102.2021.1907225

By:

Xue, Kaiyu;
Hu, Yunyun;
Gu, Shuanglin;
Wang, Chao;
Kong, Ren;
Xie, Wei;
Li, Jian

Publication type:

Article

Mechanistic insights into the inhibitory activity of FDA approved ivermectin against SARS-CoV-2: old drug with new implications.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 8100, doi. 10.1080/07391102.2021.1906750

By:

Qureshi, Urooj;
Mir, Sonia;
Naz, Sehrish;
Nur-e-Alam, Mohammad;
Ahmed, Sarfaraz;
Ul-Haq, Zaheer

Publication type:

Article

Medicinal plant compounds as promising inhibitors of coronavirus (COVID-19) main protease: an in silico study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 8073, doi. 10.1080/07391102.2021.1906749

By:

Jamali, Navid;
Soureshjani, Ehsan Heidari;
Mobini, Gholam-Reza;
Samare-Najaf, Mohammad;
Clark, Cain C. T.;
Saffari-Chaleshtori, Javad

Publication type:

Article

Repurposing of approved drug molecules for viral infectious diseases: a molecular modelling approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 8056, doi. 10.1080/07391102.2021.1905558

By:

Kumar, Nandan;
Sarma, Himakshi;
Sastry, G. Narahari

Publication type:

Article

Caryocar coriaceum Wittm. fruit extracts as Leishmania inhibitors: in-vitro and in-silico approaches.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 8040, doi. 10.1080/07391102.2021.1905557

By:

Tomiotto-Pellissier, Fernanda;
Alves, Daniela Ribeiro;
Morais, Selene Maia de;
Bortoleti, Bruna Taciane da Silva;
Gonçalves, Manoela Daiele;
Silva, Taylon Felipe;
Tavares, Eliandro Reis;
Yamauchi, Lucy Megumi;
Costa, Idessania Nazareth;
Marinho, Emmanuel Silva;
Marinho, Marcia Machado;
Conchon-Costa, Ivete;
Miranda-Sapla, Milena Menegazzo;
Pavanelli, Wander Rogério

Publication type:

Article

Insilico inquest reveals the efficacy of Cannabis in the treatment of post-Covid-19 related neurodegeneration.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 8030, doi. 10.1080/07391102.2021.1905556

By:

Sarkar, Indrani;
Sen, Gargi;
Bhattacharya, Malay;
Bhattacharyya, Subires;
Sen, Arnab

Publication type:

Article

Computational exploration of natural peptides targeting ACE2.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 8018, doi. 10.1080/07391102.2021.1905555

By:

He, Meixi;
Wang, Yi;
Huang, Shuai;
Zhao, Nan;
Cheng, Mengchun;
Zhang, Xiaozhe

Publication type:

Article

Network pharmacology based high throughput screening for identification of multi targeted anti-diabetic compound from traditionally used plants.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 8004, doi. 10.1080/07391102.2021.1905554

By:

Gogoi, Bhaskarjyoti;
Gogoi, Dhrubajyoti;
Gogoi, Neelutpal;
Mahanta, Saurov;
Buragohain, Alak K.

Publication type:

Article

Computational investigation of phytochemicals from Withania somnifera (Indian ginseng/ashwagandha) as plausible inhibitors of GluN2B-containing NMDA receptors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7991, doi. 10.1080/07391102.2021.1905553

By:

Ahmad, Iqrar;
Kumar, Dileep;
Patel, Harun

Publication type:

Article

Multiple machine learning, molecular docking, and ADMET screening approach for identification of selective inhibitors of CYP1B1.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7975, doi. 10.1080/07391102.2021.1905552

By:

Raju, Baddipadige;
Verma, Himanshu;
Narendra, Gera;
Sapra, Bharti;
Silakari, Om

Publication type:

Article

Identification of doxorubicin as a potential therapeutic against SARS-CoV-2 (COVID-19) protease: a molecular docking and dynamics simulation studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7960, doi. 10.1080/07391102.2021.1905551

By:

Sajid Jamal, Qazi Mohammad;
Alharbi, Ali H.;
Ahmad, Varish

Publication type:

Article

Characterization of the binding between anti-tumor drug 5-fluorouracil and human alpha-2-macroglobulin: spectroscopic and molecular docking analyses.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7949, doi. 10.1080/07391102.2021.1905550

By:

Zia, Mohammad Khalid;
Siddiqui, Tooba;
Ahsan, Haseeb;
Khan, Fahim Halim

Publication type:

Article

Design and synthesis of novel phe-phe hydroxyethylene derivatives as potential coronavirus main protease inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7940, doi. 10.1080/07391102.2021.1905549

By:

Khorsandi, Zahra;
Afshinpour, Maral;
Molaei, Fatemeh;
Askandar, Rafee Habib;
Keshavarzipour, Fariba;
Abbasi, Maryam;
Sadeghi-Aliabadi, Hojjat

Publication type:

Article

A novel method for explaining the product inhibition mechanisms via molecular docking: inhibition studies for tyrosinase from Agaricus bisporus.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7926, doi. 10.1080/07391102.2021.1905069

By:

Kaya, Elif Duygu;
Türkhan, Ayşe;
Gür, Fatma;
Gür, Bahri

Publication type:

Article

Cryptic intermediates and metastable states of proteins as predicted by OneG computational method.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7899, doi. 10.1080/07391102.2021.1904288

By:

Sivaraman, Thirunavukkarasu;
Richa, Tambi

Publication type:

Article

Understanding disorder-to-order transitions in protein–RNA complexes using molecular dynamics simulations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7915, doi. 10.1080/07391102.2021.1904005

By:

Srivastava, Ambuj;
Yesudhas, Dhanusha;
Ahmad, Shandar;
Gromiha, M. Michael

Publication type:

Article

A review targeting the infection by CHIKV using computational and experimental approaches.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 8127, doi. 10.1080/07391102.2021.1904004

By:

Kumar, Durgesh;
Kumari, Kamlesh;
Chandra, Ramesh;
Jain, Pallavi;
Vodwal, Lata;
Gambhir, Geetu;
Singh, Prashant

Publication type:

Article

Isatin-based virtual high throughput screening, molecular docking, DFT, QM/MM, MD and MM-PBSA study of novel inhibitors of SARS-CoV-2 main protease.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7852, doi. 10.1080/07391102.2021.1904003

By:

Varadharajan, Venkatramanan;
Arumugam, Gokulakrishnan Sivasundari;
Shanmugam, Sethupathi

Publication type:

Article

COVID19-inhibitory activity of withanolides involves targeting of the host cell surface receptor ACE2: insights from computational and biochemical assays.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7885, doi. 10.1080/07391102.2021.1902858

By:

Kalra, Rajkumar Singh;
Kumar, Vipul;
Dhanjal, Jaspreet Kaur;
Garg, Sukant;
Li, Xiaoshuai;
Kaul, Sunil C.;
Sundar, Durai;
Wadhwa, Renu

Publication type:

Article

Xanthone glucoside 2-β-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one binds to the ATP-binding pocket of glycogen synthase kinase 3β and inhibits its activity: implications in prostate cancer and associated cardiovascular disease risk.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7868, doi. 10.1080/07391102.2021.1902857

By:

Mangangcha, Irengbam Rocky;
Brojen Singh, Raj Kumar;
Lebeche, Djamel;
Ali, Shakir

Publication type:

Article

On the search for COVID-19 therapeutics: identification of potential SARS-CoV-2 main protease inhibitors by virtual screening, pharmacophore modeling and molecular dynamics.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7815, doi. 10.1080/07391102.2021.1902399

By:

Hassan, Afnan;
Arafa, Reem K.

Publication type:

Article

Spectroscopic investigation on molecular aspects and structural and functional effects of tetraethyl pyrophosphate organophosphorus insecticide interaction with adult human hemoglobin.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7786, doi. 10.1080/07391102.2021.1902398

By:

Doroudian, Aida;
Hosseinzadeh, Reza;
Maghami, Parvaneh;
Khorsandi, Khatereh

Publication type:

Article

Study of interaction of methylene blue with DNA and albumin.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7779, doi. 10.1080/07391102.2021.1902397

By:

Vardevanyan, Poghos O.;
Antonyan, Ara P.;
Parsadanyan, Marine A.;
Shahinyan, Mariam A.;
Petrosyan, Nara H.

Publication type:

Article

Antifungal activity of amino-alcohols based cationic surfactants and in silico, homology modeling, docking and molecular dynamics studies against lanosterol 14-α-demethylase enzyme.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7762, doi. 10.1080/07391102.2021.1902396

By:

Hafidi, Zakaria;
El achouri, Mohammed;
O.Sousa, Francisco F.;
Pérez, Lourdes

Publication type:

Article

Berberis lyceum and Fumaria indica: in vitro cytotoxicity, antioxidant activity, and in silico screening of their selected phytochemicals as novel hepatitis C virus nonstructural protein 5A inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7829, doi. 10.1080/07391102.2021.1902395

By:

Brice Landry, Koloko;
Tariq, Somayya;
Malik, Ayesha;
Sufyan, Muhammad;
Ashfaq, Usman Ali;
Ijaz, Bushra;
Shahid, Ahmad Ali

Publication type:

Article

Insilico screening of therapeutic potentials from Strychnos nux-vomica against the dimeric main protease (M<sup>pro</sup>) structure of SARS-CoV-2.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7796, doi. 10.1080/07391102.2021.1902394

By:

Kumar, Birendra;
Parasuraman, P.;
Murthy, Thirupathihalli Pandurangappa Krishna;
Murahari, Manikanta;
Chandramohan, Vivek

Publication type:

Article

Repurposing of anticancer phytochemicals for identifying potential fusion inhibitor for SARS-CoV-2 using molecular docking and molecular dynamics (MD) simulations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7744, doi. 10.1080/07391102.2021.1902393

By:

Patel, Chirag N.;
Goswami, Dweipayan;
Sivakumar, Prasanth Kumar;
Pandya, Himanshu A.

Publication type:

Article

Phylogenic analysis of coronavirus genome and molecular studies on potential anti-COVID-19 agents from selected FDA-approved drugs.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7726, doi. 10.1080/07391102.2021.1902392

By:

Ishola, Ahmed A.;
Adewole, Kayode E.;
Tijjani, Habibu;
Abdulai, Suliat I.;
Asogwa, Nnaemeka T.

Publication type:

Article

A computational study on active constituents of Habb-ul-aas and Tabasheer as inhibitors of SARS-CoV-2 main protease.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7702, doi. 10.1080/07391102.2021.1900920

By:

Shamsi, Shariq;
Anjum, Hina;
Shahbaaz, Mohd;
Khan, Mohd Shahnawaz;
Ataya, Farid S.;
Alamri, Alya;
Alhumaydhi, Fahad A.;
Husain, Fohad Mabood;
Rehman, Md. Tabish;
Mohammad, Taj;
Islam, Asimul;
Anjum, Farah;
Shamsi, Anas

Publication type:

Article

Evaluation of the effects of chlorhexidine and several flavonoids as antiviral purposes on SARS-CoV-2 main protease: molecular docking, molecular dynamics simulation studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7656, doi. 10.1080/07391102.2021.1900919

By:

Tatar, Gizem;
Salmanli, Merve;
Dogru, Yakup;
Tuzuner, Tamer

Publication type:

Article

Identification of selective cyclin-dependent kinase 2 inhibitor from the library of pyrrolone-fused benzosuberene compounds: an in silico exploration.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7693, doi. 10.1080/07391102.2021.1900918

By:

Singh, Rahul;
Bhardwaj, Vijay Kumar;
Sharma, Jatin;
Das, Pralay;
Purohit, Rituraj

Publication type:

Article

Relative assessment of different statistical instruments and measures for the prediction of promising outcomes using docking, virtual screening and ADMET analysis against HIV-RT.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7680, doi. 10.1080/07391102.2021.1900915

By:

Shamshad, Hina;
Saeed, Maria;
Ul-Haq, Zaheer;
Halim, Sobia Ahsan;
Gul, Sana;
Mirza, Agha Zeeshan

Publication type:

Article

Design of mutants of GH11 xylanase from Bacillus pumilus for enhanced stability by amino acid substitutions in the N-terminal region: an in silico analysis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7666, doi. 10.1080/07391102.2021.1899988

By:

Bhat, Sagar Krishna;
Purushothaman, Kavya;
Kini, K. Ramachandra;
Gopala Rao Appu Rao, Appu Rao

Publication type:

Article

Mechanistic insight on the inhibition of D, D-carboxypeptidase from Mycobacterium tuberculosis by β-lactam antibiotics: an ONIOM acylation study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 17, p. 7645, doi. 10.1080/07391102.2021.1899052

By:

Ntombela, Thandokuhle;
Seupersad, Anya;
Maseko, Sibusiso;
Ibeji, Collins U.;
Tolufashe, Gideon;
Maphumulo, Siyabonga Innocent;
Naicker, Tricia;
Baijnath, Sooraj;
Maguire, Glenn E. M.;
Govender, Thavendran;
Lamichhane, Gyanu;
Honarparvar, Bahareh;
Kruger, Hendrik G.

Publication type:

Article