Works matching IS 13811991 AND DT 2023 AND VI 27 AND IP 4

Results: 26

Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1879, doi. 10.1007/s11030-022-10523-4

By:

Oyedele, Abdul-Quddus Kehinde;
Ogunlana, Abdeen Tunde;
Boyenle, Ibrahim Damilare;
Adeyemi, Ayodeji Oluwadamilare;
Rita, Temionu Oluwakemi;
Adelusi, Temitope Isaac;
Abdul-Hammed, Misbaudeen;
Elegbeleye, Oluwabamise Emmanuel;
Odunitan, Tope Tunji

Publication type:

Article

Identification of potential inhibitors of Zika virus targeting NS3 helicase using molecular dynamics simulations and DFT studies.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1689, doi. 10.1007/s11030-022-10522-5

By:

Mishra, Shashank Shekher;
Kumar, Neeraj;
Karkara, Bidhu Bhusan;
Sharma, C. S.;
Kalra, Sourav

Publication type:

Article

How effective are ionization state-based QSPKR models at predicting pharmacokinetic parameters in humans?

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1675, doi. 10.1007/s11030-022-10520-7

By:

Gomatam, Anish;
Joseph, Blessy;
Advani, Poonam;
Shaikh, Mushtaque;
Iyer, Krishna;
Coutinho, Evans

Publication type:

Article

Homology modeling of Forkhead box protein C2: identification of potential inhibitors using ligand and structure-based virtual screening.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1661, doi. 10.1007/s11030-022-10519-0

By:

Ibrahim, Mayar Tarek;
Lee, Jiyong;
Tao, Peng

Publication type:

Article

Design, synthesis, and pharmacological evaluation of [1, 3] dioxolo-chromeno[2,3-b]pyridines as anti-seizure agents.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1809, doi. 10.1007/s11030-022-10538-x

By:

Malathi, Visarapu;
Sharon, Nissi;
Padmaja, Pannala;
Lokwani, Deepak;
Khadse, Saurabh;
Chaudhari, Prashant;
Shirkhedkar, Atul A.;
Reddy, Pedavenkatagari Narayana;
Ugale, Vinod G.

Publication type:

Article

Designing a novel SOX9 based multi-epitope vaccine to combat metastatic triple-negative breast cancer using immunoinformatics approach.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1829, doi. 10.1007/s11030-022-10539-w

By:

Rajendran Krishnamoorthy, HemaNandini;
Karuppasamy, Ramanathan

Publication type:

Article

Quinoline derivatives volunteering against antimicrobial resistance: rational approaches, design strategies, structure activity relationship and mechanistic insights.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1905, doi. 10.1007/s11030-022-10537-y

By:

Kumar, Nitish;
Khanna, Aanchal;
Kaur, Komalpreet;
Kaur, Harmandeep;
Sharma, Anchal;
Bedi, Preet Mohinder Singh

Publication type:

Article

Exploration of NMI-MsCl mediated amide bond formation for the synthesis of novel 3,5-substituted-1,2,4-oxadiazole derivatives: synthesis, evaluation of anti-inflammatory activity and molecular docking studies.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1867, doi. 10.1007/s11030-022-10536-z

By:

Kulkarni, B.;
Manjunatha, K.;
Joy, Muthipeedika Nibin;
Sajith, Ayyiliath Meleveetil;
Santra, Sougata;
Zyryanov, Grigory V.;
Prashantha, C. N.;
Alshammari, Mohammed B.;
Sunil, K.

Publication type:

Article

Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1795, doi. 10.1007/s11030-022-10534-1

By:

Oyedele, Abdul-Quddus Kehinde;
Ogunlana, Abdeen Tunde;
Boyenle, Ibrahim Damilare;
Ibrahim, Najahtulahi Opeyemi;
Gbadebo, Ibrahim Olajide;
Owolabi, Nurudeen Abiodun;
Ayoola, Ashiru Mojeed;
Francis, Ann Christopher;
Eyinade, Olajumoke Habeebah;
Adelusi, Temitope Isaac

Publication type:

Article

Magnetically recoverable Fe3O4 nanocatalyst for the synthesis of biodynamically significant 1H-pyrazolo[1,2-b]phthalazine-5,10-diones derivatives and its DFT study.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1853, doi. 10.1007/s11030-022-10532-3

By:

Ansari, Mohd Danish;
Sagir, Hozeyfa;
Yadav, Vijay B.;
Yadav, Neetu;
Verma, Ankit;
Shakya, Sonam;
Singh, Manjit;
Siddiqui, I. R.

Publication type:

Article

Design, combinatorial synthesis and cytotoxic activity of 2-substituted furo[2,3-d]pyrimidinone and pyrrolo[2,3-d]pyrimidinone library.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1767, doi. 10.1007/s11030-022-10529-y

By:

Song, Buer;
Nie, Lifei;
Bozorov, Khurshed;
Kuryazov, Rustamkhon;
Zhao, Jiangyu;
Aisa, Haji Akber

Publication type:

Article

Catalyst-free synthesis of acenaphthoindolopyrimidine derivatives.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1785, doi. 10.1007/s11030-022-10531-4

By:

Kakavand, Nahale;
Bayat, Mohammad;
Bayat, Yadollah

Publication type:

Article

Synthesis and molecular docking of new N4-piperazinyl ciprofloxacin hybrids as antimicrobial DNA gyrase inhibitors.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1751, doi. 10.1007/s11030-022-10528-z

By:

Mohammed, Hamada H. H.;
Ali, Doaa Mohamed Elroby;
Badr, Mohamed;
Habib, Ahmed G. K.;
Mahmoud, Abobakr Mohamed;
Farhan, Sarah M.;
Gany, Shimaa Salah Hassan Abd El;
Mohamad, Soad A.;
Hayallah, Alaa M.;
Abbas, Samar H.;
Abuo-Rahma, Gamal El-Din A.

Publication type:

Article

Novel bis-ureido-substituted sulfaguanidines and sulfisoxazoles as carbonic anhydrase and acetylcholinesterase inhibitors.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1735, doi. 10.1007/s11030-022-10527-0

By:

Lolak, Nebih;
Akocak, Süleyman;
Durgun, Mustafa;
Duran, Hatice Esra;
Necip, Adem;
Türkeş, Cüneyt;
Işık, Mesut;
Beydemir, Şükrü

Publication type:

Article

Synthesis and characterization of novel acyl hydrazones derived from vanillin as potential aldose reductase inhibitors.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1713, doi. 10.1007/s11030-022-10526-1

By:

Demir, Yeliz;
Tokalı, Feyzi Sinan;
Kalay, Erbay;
Türkeş, Cüneyt;
Tokalı, Pelin;
Aslan, Osman Nuri;
Şendil, Kıvılcım;
Beydemir, Şükrü

Publication type:

Article

Design and synthesis of benzimidazole derivatives as apoptosis-inducing agents by targeting Bcl-2 protein.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1703, doi. 10.1007/s11030-022-10524-3

By:

Ilhan, Suleyman;
Çamli Pulat, Çisil;
Oguz, Ferdi;
Bektaş, Hakan;
Menteşe, Emre;
Atmaca, Harika

Publication type:

Article

The regioselective one-pot four-component synthesis of novel functionalized 4H-pyrano[2, 3-b]quinoline derivatives using DABCO as a homogeneous organocatalyst.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1843, doi. 10.1007/s11030-022-10518-1

By:

Heydari, Masumeh;
Mohammadi, Ali Asghar;
Mosleh, Mohammadreza

Publication type:

Article

β-Sitosterol could serve as a dual inhibitor of Trypanosoma congolense sialidase and phospholipase A2: in vitro kinetic analyses and molecular dynamic simulations.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1645, doi. 10.1007/s11030-022-10517-2

By:

Aminu, Suleiman;
Danazumi, Ammar Usman;
Alhafiz, Zainab Aliyu;
Gorna, Maria Wiktoria;
Ibrahim, Mohammed Auwal

Publication type:

Article

Computational design of PD-L1 small molecule inhibitors for cancer therapy.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1633, doi. 10.1007/s11030-022-10516-3

By:

Chandrasekaran, Jaikanth;
Elumalai, Senthilkumar;
Murugesan, Vidya;
Kunjiappan, Selvaraj;
Pavadai, Parasuraman;
Theivendren, Panneerselvam

Publication type:

Article

Modeling of MT. P495, an mRNA-based vaccine against the phosphate-binding protein PstS1 of Mycobacterium tuberculosis.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1613, doi. 10.1007/s11030-022-10515-4

By:

Shahrear, Sazzad;
Islam, Abul Bashar Mir Md. Khademul

Publication type:

Article

Chemical similarity of molecules with physiological response.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1603, doi. 10.1007/s11030-022-10514-5

By:

Redžepović, Izudin;
Furtula, Boris

Publication type:

Article

Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1587, doi. 10.1007/s11030-022-10513-6

By:

Roy, Rajarshi;
Sk, Md Fulbabu;
Tanwar, Omprakash;
Kar, Parimal

Publication type:

Article

Design, synthesis, graph theoretical analysis and molecular modelling studies of novel substituted quinoline analogues as promising anti-breast cancer agents.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1567, doi. 10.1007/s11030-022-10512-7

By:

Dessai, Prachita Gauns;
Dessai, Shivani Prabhu;
Dabholkar, Renuka;
Pednekar, Padmashree;
Naik, Sahili;
Mamledesai, Shivlingrao;
Gopal, Murugananthan;
Pavadai, Parasuraman;
Kumar, Banoth Karan;
Murugesan, Sankaranarayanan;
Chandavarkar, Sachin;
Theivendren, Panneerselvam;
Selvaraj, Kunjiappan

Publication type:

Article

Discovery of newer pyrazole derivatives with potential anti-tubercular activity via 3D-QSAR based pharmacophore modelling, virtual screening, molecular docking and molecular dynamics simulation studies.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1547, doi. 10.1007/s11030-022-10511-8

By:

Modi, Palmi;
Patel, Shivani;
Chhabria, Mahesh

Publication type:

Article

Progress in programmed cell death-1/programmed cell death-ligand 1 pathway inhibitors and binding mode analysis.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1935, doi. 10.1007/s11030-022-10509-2

By:

Li, Xiaoyun;
Zeng, Qin;
Xu, Fengjiao;
Jiang, Yuying;
Jiang, Zhongmei

Publication type:

Article

Synthesis, antileishmanial activity and molecular modeling of new 1-aryl/alkyl-3-benzoyl/cyclopropanoyl thiourea derivatives.

Published in:

Molecular Diversity, 2023, v. 27, n. 4, p. 1531, doi. 10.1007/s11030-022-10508-3

By:

Mohammadi-Ghalehbin, Behnam;
Shiran, Jafar Abbasi;
Gholizadeh, Nastaran;
Razzaghi-Asl, Nima

Publication type:

Article

Works matching IS 13811991 AND DT 2023 AND VI 27 AND IP 4

Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices.

Identification of potential inhibitors of Zika virus targeting NS3 helicase using molecular dynamics simulations and DFT studies.

How effective are ionization state-based QSPKR models at predicting pharmacokinetic parameters in humans?

Homology modeling of Forkhead box protein C2: identification of potential inhibitors using ligand and structure-based virtual screening.

Design, synthesis, and pharmacological evaluation of [1, 3] dioxolo-chromeno[2,3-b]pyridines as anti-seizure agents.

Designing a novel SOX9 based multi-epitope vaccine to combat metastatic triple-negative breast cancer using immunoinformatics approach.

Quinoline derivatives volunteering against antimicrobial resistance: rational approaches, design strategies, structure activity relationship and mechanistic insights.

Exploration of NMI-MsCl mediated amide bond formation for the synthesis of novel 3,5-substituted-1,2,4-oxadiazole derivatives: synthesis, evaluation of anti-inflammatory activity and molecular docking studies.

Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations.

Magnetically recoverable Fe<sub>3</sub>O<sub>4</sub> nanocatalyst for the synthesis of biodynamically significant 1H-pyrazolo[1,2-b]phthalazine-5,10-diones derivatives and its DFT study.

Design, combinatorial synthesis and cytotoxic activity of 2-substituted furo[2,3-d]pyrimidinone and pyrrolo[2,3-d]pyrimidinone library.

Catalyst-free synthesis of acenaphthoindolopyrimidine derivatives.

Synthesis and molecular docking of new N4-piperazinyl ciprofloxacin hybrids as antimicrobial DNA gyrase inhibitors.

Novel bis-ureido-substituted sulfaguanidines and sulfisoxazoles as carbonic anhydrase and acetylcholinesterase inhibitors.

Synthesis and characterization of novel acyl hydrazones derived from vanillin as potential aldose reductase inhibitors.

Design and synthesis of benzimidazole derivatives as apoptosis-inducing agents by targeting Bcl-2 protein.

The regioselective one-pot four-component synthesis of novel functionalized 4H-pyrano[2, 3-b]quinoline derivatives using DABCO as a homogeneous organocatalyst.

β-Sitosterol could serve as a dual inhibitor of Trypanosoma congolense sialidase and phospholipase A<sub>2</sub>: in vitro kinetic analyses and molecular dynamic simulations.

Computational design of PD-L1 small molecule inhibitors for cancer therapy.

Modeling of MT. P495, an mRNA-based vaccine against the phosphate-binding protein PstS1 of Mycobacterium tuberculosis.

Chemical similarity of molecules with physiological response.

Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease.

Design, synthesis, graph theoretical analysis and molecular modelling studies of novel substituted quinoline analogues as promising anti-breast cancer agents.

Discovery of newer pyrazole derivatives with potential anti-tubercular activity via 3D-QSAR based pharmacophore modelling, virtual screening, molecular docking and molecular dynamics simulation studies.

Progress in programmed cell death-1/programmed cell death-ligand 1 pathway inhibitors and binding mode analysis.

Synthesis, antileishmanial activity and molecular modeling of new 1-aryl/alkyl-3-benzoyl/cyclopropanoyl thiourea derivatives.