Works matching IS 13811991 AND DT 2022 AND VI 26 AND IP 3

Results: 35

Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1893, doi. 10.1007/s11030-021-10326-z

By:

Selvaraj, Chandrabose;
Chandra, Ishwar;
Singh, Sanjeev Kumar

Publication type:

Article

Thiazolidine-2,4-dione-linked ciprofloxacin derivatives with broad-spectrum antibacterial, MRSA and topoisomerase inhibitory activities.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1743, doi. 10.1007/s11030-021-10302-7

By:

Aziz, Hossameldin A.;
El-Saghier, Ahmed M. M.;
Badr, Mohamed;
Abuo-Rahma, Gamal El-Din A.;
Shoman, Mai E.

Publication type:

Article

Exploring targets and signaling pathways of paeonol involved in relieving inflammation based on modern technology.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1731, doi. 10.1007/s11030-021-10301-8

By:

Qi, Jian-hong;
Dong, Fang-xu;
Wang, Xiao-long

Publication type:

Article

Building 2D classification models and 3D CoMSIA models on small-molecule inhibitors of both wild-type and T790M/L858R double-mutant EGFR.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1715, doi. 10.1007/s11030-021-10300-9

By:

Huo, Donghui;
Wang, Hongzhao;
Qin, Zijian;
Tian, Yujia;
Yan, Aixia

Publication type:

Article

The role of folic acid in inducing of apoptosis by zinc(II) complex in ovary and cervix cancer cells.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1545, doi. 10.1007/s11030-021-10293-5

By:

Yu, Chuanrong;
Heidari Majd, Mostafa;
Shiri, Fereshteh;
Shahraki, Somaye;
Karimi, Pouya

Publication type:

Article

Structure-based identification of galectin-1 selective modulators in dietary food polyphenols: a pharmacoinformatics approach.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1697, doi. 10.1007/s11030-021-10297-1

By:

Bhowmick, Shovonlal;
Saha, Achintya;
AlFaris, Nora Abdullah;
ALTamimi, Jozaa Zaidan;
ALOthman, Zeid A.;
Aldayel, Tahany Saleh;
Wabaidur, Saikh Mohammad;
Islam, Md Ataul

Publication type:

Article

Drug repositioning for anti-tuberculosis drugs: an in silico polypharmacology approach.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1675, doi. 10.1007/s11030-021-10296-2

By:

Madugula, Sita Sirisha;
Nagamani, Selvaraman;
Jamir, Esther;
Priyadarsinee, Lipsa;
Sastry, G. Narahari

Publication type:

Article

Recent trends in the chemistry of Sandmeyer reaction: a review.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1837, doi. 10.1007/s11030-021-10295-3

By:

Akhtar, Rabia;
Zahoor, Ameer Fawad;
Rasool, Nasir;
Ahmad, Matloob;
Ali, Kulsoom Ghulam

Publication type:

Article

An efficient domino strategy for synthesis of 3-substituted 4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridine derivatives in water.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1663, doi. 10.1007/s11030-021-10294-4

By:

Yang, Xiaopeng;
Li, Chunmei;
Zhang, Furen;
Qi, Chenze

Publication type:

Article

Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 Mpro.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1645, doi. 10.1007/s11030-021-10298-0

By:

Mohan, Anbuselvam;
Rendine, Nicole;
Mohammed, Mohammed Kassim Sudheer;
Jeeva, Anbuselvam;
Ji, Hai-Feng;
Talluri, Venkateswara Rao

Publication type:

Article

Anti-Ebola: an initiative to predict Ebola virus inhibitors through machine learning.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1635, doi. 10.1007/s11030-021-10291-7

By:

Rajput, Akanksha;
Kumar, Manoj

Publication type:

Article

A Dimroth rearrangement approach for the synthesis of selenopheno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidines with cytotoxic activity on breast cancer cells.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1621, doi. 10.1007/s11030-021-10290-8

By:

Kohandel, Omid;
Sheikhi-Mohammareh, Seddigheh;
Oroojalian, Fatemeh;
Memariani, Toktam;
Mague, Joel;
Shiri, Ali

Publication type:

Article

Amphetamine-type stimulants (ATS) drug classification using shallow one-dimensional convolutional neural network.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1609, doi. 10.1007/s11030-021-10289-1

By:

Mohd Yusof, Norfadzlia;
Muda, Azah Kamilah;
Pratama, Satrya Fajri;
Carbo-Dorca, Ramon

Publication type:

Article

Prediction of antischistosomal small molecules using machine learning in the era of big data.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1597, doi. 10.1007/s11030-021-10288-2

By:

Kwofie, Samuel K.;
Agyenkwa-Mawuli, Kwasi;
Broni, Emmanuel;
Miller III, Whelton A.;
Wilson, Michael D.

Publication type:

Article

Exploring the cause of the dual allosteric targeted inhibition attaching to allosteric sites enhancing SHP2 inhibition.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1567, doi. 10.1007/s11030-021-10286-4

By:

Yangchun, Ma;
WenYu, Yang;
Liang, Zhou;
LiPeng, Li;
JingWei, Wu;
WeiYa, Li;
Shan, Du;
Ying, Ma;
RunLing, Wang

Publication type:

Article

Novel heterocyclic 1,3,4-oxadiazole derivatives of fluoroquinolones as a potent antibacterial agent: Synthesis and computational molecular modeling.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1581, doi. 10.1007/s11030-021-10287-3

By:

Allaka, Tejeswara Rao;
Kummari, Bhaskar;
Polkam, Naveen;
Kuntala, Naveen;
Chepuri, Kalyani;
Anireddy, Jaya Shree

Publication type:

Article

Sulfonated magnetic sugarcane bagasse as an efficient natural polymer-based catalyst for the synthesis of nitrogen-containing heterocyclic rings in water.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1557, doi. 10.1007/s11030-021-10285-5

By:

Kazeminava, Fahimeh;
Tavakoli, Ziba

Publication type:

Article

EGFRisopred: a machine learning-based classification model for identifying isoform-specific inhibitors against EGFR and HER2.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1531, doi. 10.1007/s11030-021-10284-6

By:

Saini, Ravi;
Agarwal, Subhash Mohan

Publication type:

Article

Synthesis, crystal structure, cholinesterase inhibitory activity, evaluation of insecticidal activities, and computational studies of new phosphonic acids.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1519, doi. 10.1007/s11030-021-10283-7

By:

Gholivand, Khodayar;
Mohammadpanah, Fahimeh;
Yaghoubi, Rouhollah;
Rahimzadeh Dashtaki, Maryam;
Pooyan, Mahsa;
Rahmani, Hamidreza;
Roshanian, Zahra;
Sharifi, Mahboobeh;
EbrahimiValmoozi, Ali Asghar;
Roohzadeh, Roohollah

Publication type:

Article

Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer's disease.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1501, doi. 10.1007/s11030-021-10282-8

By:

Dhamodharan, G.;
Mohan, C. Gopi

Publication type:

Article

5-Oxo-hexahydroquinoline and 5-oxo-tetrahydrocyclopentapyridine derivatives as promising antiproliferative agents with potential apoptosis-inducing capacity.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1481, doi. 10.1007/s11030-021-10281-9

By:

Ranjbar, Sara;
Khoshneviszadeh, Mehdi;
Tavakkoli, Marjan;
Miri, Ramin;
Edraki, Najmeh;
Firuzi, Omidreza

Publication type:

Article

Improved machine learning scoring functions for identification of Electrophorus electricus's acetylcholinesterase inhibitors.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1455, doi. 10.1007/s11030-021-10280-w

By:

Ganeshpurkar, Ankit;
Singh, Ravi;
Shivhare, Shalini;
Divya;
Kumar, Devendra;
Gutti, Gopichand;
Singh, Ravibhushan;
Kumar, Ashok;
Singh, Sushil Kumar

Publication type:

Article

Urea hydrogen peroxide-initiated synthesis of pyranopyrazoles through oxidative coupling under base- and metal-free conditions by physical grinding method.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1769, doi. 10.1007/s11030-021-10278-4

By:

Verma, Pratibha;
Chauhan, Swati;
Singh, Vishal;
Singh, Sundaram;
Srivastava, Vandana

Publication type:

Article

Application of NMI-TfCl-mediated amide bond formation in the synthesis of biologically relevant oxadiazole derivatives employing less basic (hetero)aryl amines.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1761, doi. 10.1007/s11030-021-10275-7

By:

Rajendra, Merla Arjuna;
Naseem, Muhammad;
Joy, Muthipeedika Nibin;
Sunil, K.;
Sajith, Ayyiliath Meleveetil;
Howari, Fares;
Nazzal, Yousef;
Xavier, Cijo;
Alshammari, Mohammed B.;
Haridas, Karickal Raman

Publication type:

Article

Evaluation of the target-specific therapeutic potential of herbal compounds for the treatment of cancer.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1823, doi. 10.1007/s11030-021-10271-x

By:

Upreti, Shobha;
Pandey, Satish Chandra;
Bisht, Ila;
Samant, Mukesh

Publication type:

Article

Ionic liquid as an effective green media for the synthesis of (5Z, 8Z)-7H-pyrido[2,3-d]azepine derivatives and recycable Fe3O4/TiO2/multi-wall cabon nanotubes magnetic nanocomposites as high performance organometallic nanocatalyst.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1441, doi. 10.1007/s11030-021-10269-5

By:

Kohestani, Tayyebeh;
Sayyed-Alangi, S. Zahra;
Hossaini, Zinatossadat;
Baei, Mohammad T.

Publication type:

Article

Green synthesis of some 3-(α,α-diarylmethyl)indoles by bio-nanocomposite from embedding L–histidinium trichloroacetate ionic liquid on functionalized magnetite (L–His+CCl3CO2−@PEG@SiO2–nano Fe3O4)

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1425, doi. 10.1007/s11030-021-10268-6

By:

Nikoofar, Kobra;
Saheb Ekhtiari, Narges

Publication type:

Article

Type II c-Met inhibitors: molecular insight into crucial interactions for effective inhibition.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1411, doi. 10.1007/s11030-021-10267-7

By:

Damghani, Tahereh;
Elyasi, Maryam;
Pirhadi, Somayeh;
Haghighijoo, Zahra;
Ghazi, Somayeh

Publication type:

Article

The role of machine learning method in the synthesis and biological ınvestigation of heterocyclic compounds.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1875, doi. 10.1007/s11030-021-10264-w

By:

Mermer, Arif

Publication type:

Article

Prospect of Anterior Gradient 2 homodimer inhibition via repurposing FDA-approved drugs using structure-based virtual screening.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1399, doi. 10.1007/s11030-021-10263-x

By:

Ullah, Shafi;
Khan, Shafi Ullah;
Khan, Abbas;
Junaid, Muhammad;
Rafiq, Humaira;
Htar, Thet Thet;
Zhao, Yaxue;
Shah, Syed Adnan Ali;
Wadood, Abdul

Publication type:

Article

Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1383, doi. 10.1007/s11030-021-10260-0

By:

Cañizares-Carmenate, Yudith;
Mena-Ulecia, Karel;
MacLeod Carey, Desmond;
Perera-Sardiña, Yunier;
Hernández-Rodríguez, Erix W.;
Marrero-Ponce, Yovani;
Torrens, Francisco;
Castillo-Garit, Juan A.

Publication type:

Article

New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1373, doi. 10.1007/s11030-021-10259-7

By:

Fernandes, Henrique S.;
Sousa, Sérgio F.;
Cerqueira, Nuno M. F. S. A.

Publication type:

Article

Discovery of ( ±)-3-(1H-pyrazol-1-yl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4] thiadiazine derivatives with promising in vitro anticoronavirus and antitumoral activity.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1357, doi. 10.1007/s11030-021-10258-8

By:

Jilloju, Parameshwara Chary;
Persoons, Leentje;
Kurapati, Sathish Kumar;
Schols, Dominique;
De Jonghe, Steven;
Daelemans, Dirk;
Vedula, Rajeswar Rao

Publication type:

Article

Exploration of chalcones and related heterocycle compounds as ligands of adenosine receptors: therapeutics development.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1779, doi. 10.1007/s11030-021-10257-9

By:

Matthee, Chrisna;
Terre'Blanche, Gisella;
Legoabe, Lesetja J.;
Janse van Rensburg, Helena D.

Publication type:

Article

Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents.

Published in:

Molecular Diversity, 2022, v. 26, n. 3, p. 1345, doi. 10.1007/s11030-021-10238-y

By:

Wani, Mushtaq Ahmad;
Roy, Kuldeep K.

Publication type:

Article

Works matching IS 13811991 AND DT 2022 AND VI 26 AND IP 3

Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries.

Thiazolidine-2,4-dione-linked ciprofloxacin derivatives with broad-spectrum antibacterial, MRSA and topoisomerase inhibitory activities.

Exploring targets and signaling pathways of paeonol involved in relieving inflammation based on modern technology.

Building 2D classification models and 3D CoMSIA models on small-molecule inhibitors of both wild-type and T790M/L858R double-mutant EGFR.

The role of folic acid in inducing of apoptosis by zinc(II) complex in ovary and cervix cancer cells.

Structure-based identification of galectin-1 selective modulators in dietary food polyphenols: a pharmacoinformatics approach.

Drug repositioning for anti-tuberculosis drugs: an in silico polypharmacology approach.

Recent trends in the chemistry of Sandmeyer reaction: a review.

An efficient domino strategy for synthesis of 3-substituted 4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridine derivatives in water.

Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 M<sup>pro</sup>.

Anti-Ebola: an initiative to predict Ebola virus inhibitors through machine learning.

A Dimroth rearrangement approach for the synthesis of selenopheno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidines with cytotoxic activity on breast cancer cells.

Amphetamine-type stimulants (ATS) drug classification using shallow one-dimensional convolutional neural network.

Prediction of antischistosomal small molecules using machine learning in the era of big data.

Exploring the cause of the dual allosteric targeted inhibition attaching to allosteric sites enhancing SHP2 inhibition.

Novel heterocyclic 1,3,4-oxadiazole derivatives of fluoroquinolones as a potent antibacterial agent: Synthesis and computational molecular modeling.

Sulfonated magnetic sugarcane bagasse as an efficient natural polymer-based catalyst for the synthesis of nitrogen-containing heterocyclic rings in water.

EGFRisopred: a machine learning-based classification model for identifying isoform-specific inhibitors against EGFR and HER2.

Synthesis, crystal structure, cholinesterase inhibitory activity, evaluation of insecticidal activities, and computational studies of new phosphonic acids.

Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer's disease.

5-Oxo-hexahydroquinoline and 5-oxo-tetrahydrocyclopentapyridine derivatives as promising antiproliferative agents with potential apoptosis-inducing capacity.

Improved machine learning scoring functions for identification of Electrophorus electricus's acetylcholinesterase inhibitors.

Urea hydrogen peroxide-initiated synthesis of pyranopyrazoles through oxidative coupling under base- and metal-free conditions by physical grinding method.

Application of NMI-TfCl-mediated amide bond formation in the synthesis of biologically relevant oxadiazole derivatives employing less basic (hetero)aryl amines.

Evaluation of the target-specific therapeutic potential of herbal compounds for the treatment of cancer.

Ionic liquid as an effective green media for the synthesis of (5Z, 8Z)-7H-pyrido[2,3-d]azepine derivatives and recycable Fe3O4/TiO2/multi-wall cabon nanotubes magnetic nanocomposites as high performance organometallic nanocatalyst.

Green synthesis of some 3-(α,α-diarylmethyl)indoles by bio-nanocomposite from embedding L–histidinium trichloroacetate ionic liquid on functionalized magnetite (L–His<sup>+</sup>CCl<sub>3</sub>CO<sub>2</sub><sup>−</sup>@PEG@SiO<sub>2</sub>–nano Fe<sub>3</sub>O<sub>4</sub>)

Type II c-Met inhibitors: molecular insight into crucial interactions for effective inhibition.

The role of machine learning method in the synthesis and biological ınvestigation of heterocyclic compounds.

Prospect of Anterior Gradient 2 homodimer inhibition via repurposing FDA-approved drugs using structure-based virtual screening.

Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases.

New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach.

Discovery of ( ±)-3-(1H-pyrazol-1-yl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4] thiadiazine derivatives with promising in vitro anticoronavirus and antitumoral activity.

Exploration of chalcones and related heterocycle compounds as ligands of adenosine receptors: therapeutics development.

Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents.